##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
catena-Poly[[potassium-tetra-μ-sarcosine-
κ⁴O:O';κ⁴O:O] iodide dihydrate]
;
_chemical_name_common     'tetra(sarcosine) potassium iodide dihydrate'
_chemical_formula_moiety     'C12 H32 I K N4 O10'
_chemical_formula_sum     'C12 H32 I K N4 O10'
_chemical_formula_iupac     '[K (C3 H7 N1 O2)4] I , 2H2 O'
_chemical_formula_weight     558.42
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     13.7140(10)
_cell_length_b     22.799(2)
_cell_length_c     8.0786(5)
_cell_angle_alpha     90.00
_cell_angle_beta     111.940(4)
_cell_angle_gamma     90.00
_cell_volume     2343.0(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     14498
_cell_measurement_theta_min     3.12
_cell_measurement_theta_max     32.06
_cell_measurement_temperature     296(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.08
_exptl_crystal_size_mid     0.05
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.583
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1136
_exptl_absorpt_coefficient_mu     1.595
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(APEX2; Bruker, 2004)'
_exptl_absorpt_correction_T_min     0.8830
_exptl_absorpt_correction_T_max     0.9245
_exptl_special_details
;
A single crystal was selected manually and mounted on a glass needle with
laboratory grease. The suitability for XRD was checked via three short
sets of omega scans (measuring time per frame 10 s).
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     0.1
_diffrn_reflns_number     14485
_diffrn_reflns_av_R_equivalents     0.0349
_diffrn_reflns_av_sigmaI/netI     0.0341
_diffrn_reflns_theta_min     3.12
_diffrn_reflns_theta_max     32.06
_diffrn_reflns_theta_full     32.06
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -32
_diffrn_reflns_limit_k_max     33
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_refine_special_details
;
Single-crystal X-ray intensity data were collected at 296 K on a Bruker APEXII
diffractometer with CCD area detector, using 926 frames with φ and ω
increments of 0.5° and a counting time of 60 s per frame. The
crystal-to-detector distance was 30 mm. The reflection data were processed with
Bruker APEX2 software and corrected for Lorentz, polarization,
background and absorption effects (Bruker, 2004). The crystal structure was
determined by direct methods (SHELXS97; Sheldrick, 2008) and subsequent
Fourier and difference Fourier syntheses, followed by full-matrix least-squares
refinements on F² (SHELXL97; Sheldrick, 2008).
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
;
_reflns_number_total     4036
_reflns_number_gt     2993
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0533
_refine_ls_R_factor_gt     0.0325
_refine_ls_wR_factor_gt     0.0653
_refine_ls_wR_factor_ref     0.0725
_refine_ls_goodness_of_fit_ref     1.015
_refine_ls_restrained_S_all     1.015
_refine_ls_number_reflns     4036
_refine_ls_number_parameters     152
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0305P)²+0.9600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.437
_refine_diff_density_min     -0.722
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'K' 'K' 0.2009 0.2494
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'APEX2 (Bruker, 2004)'
_computing_data_reduction     'APEX2 (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Bergerhoff et al., 1996)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    K K1 0.0000 0.005247(19) 0.7500 0.02595(9) Uani d S 1 2 . .
    I I1 0.0000 0.369835(8) 0.2500 0.05337(8) Uani d S 1 2 . .
    O O1A 0.09405(11) 0.17168(5) 0.99381(19) 0.0451(3) Uani d . 1 1 . .
    O O2A 0.06104(8) 0.08076(5) 1.06001(15) 0.0343(2) Uani d . 1 1 . .
    C C1A 0.12116(13) 0.12139(6) 1.0611(2) 0.0289(3) Uani d . 1 1 . .
    C C2A 0.23862(12) 0.11119(6) 1.1478(2) 0.0292(3) Uani d . 1 1 . .
    H H21A 0.2705 0.1177 1.0605 0.035 Uiso calc R 1 1 . .
    H H22A 0.2688 0.1391 1.2440 0.035 Uiso calc R 1 1 . .
    N N1A 0.26259(10) 0.05119(6) 1.21911(17) 0.0277(3) Uani d D 1 1 . .
    H H11A 0.2283(14) 0.0260(7) 1.137(2) 0.034(5) Uiso d D 1 1 . .
    H H12A 0.2386(14) 0.0477(8) 1.304(2) 0.034(5) Uiso d D 1 1 . .
    C C3A 0.37537(14) 0.03614(9) 1.2851(3) 0.0503(5) Uani d . 1 1 . .
    H H31A 0.4016 0.0421 1.1916 0.076 Uiso calc R 1 1 . .
    H H32A 0.3846 -0.0042 1.3218 0.076 Uiso calc R 1 1 . .
    H H33A 0.4133 0.0607 1.3849 0.076 Uiso calc R 1 1 . .
    O O1B 0.19050(9) 0.04452(5) 0.49915(14) 0.0304(2) Uani d . 1 1 . .
    O O2B 0.17396(9) 0.07178(5) 0.75227(14) 0.0336(2) Uani d . 1 1 . .
    C C1B 0.17711(11) 0.08184(6) 0.60416(18) 0.0242(3) Uani d . 1 1 . .
    C C2B 0.16609(13) 0.14499(6) 0.5392(2) 0.0294(3) Uani d . 1 1 . .
    H H21B 0.2346 0.1600 0.5511 0.035 Uiso calc R 1 1 . .
    H H22B 0.1210 0.1463 0.4139 0.035 Uiso calc R 1 1 . .
    N N1B 0.12123(12) 0.18248(5) 0.64197(19) 0.0319(3) Uani d D 1 1 . .
    H H11B 0.0537(13) 0.1733(9) 0.613(3) 0.046(6) Uiso d D 1 1 . .
    H H12B 0.1529(16) 0.1766(9) 0.757(2) 0.045(6) Uiso d D 1 1 . .
    C C3B 0.12226(18) 0.24562(8) 0.6033(3) 0.0548(5) Uani d . 1 1 . .
    H H31B 0.1936 0.2586 0.6358 0.082 Uiso calc R 1 1 . .
    H H32B 0.0894 0.2671 0.6707 0.082 Uiso calc R 1 1 . .
    H H33B 0.0845 0.2523 0.4782 0.082 Uiso calc R 1 1 . .
    O O1W 0.33341(15) 0.20953(8) 0.9319(3) 0.0760(5) Uani d D 1 1 . .
    H H1W 0.354(3) 0.2445(9) 0.939(5) 0.114 Uiso d D 1 1 . .
    H H2W 0.383(2) 0.1932(14) 0.913(5) 0.114 Uiso d D 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    K1 O2A 6 2.8039(11) ?
    K1 O2A 5_557 2.8039(11) ?
    K1 O2B . 2.8214(12) ?
    K1 O2B 2_556 2.8214(12) ?
    K1 O1B 5_556 2.8696(11) ?
    K1 O1B 6_556 2.8696(11) ?
    K1 O2A . 2.8932(12) ?
    K1 O2A 2_556 2.8932(12) ?
    K1 C1B . 3.5321(14) ?
    K1 C1B 2_556 3.5321(14) ?
    K1 K1 5_556 4.0464(3) ?
    K1 K1 5_557 4.0464(3) ?
    O1A C1A . 1.2640(19) ?
    O2A C1A . 1.2379(18) ?
    O2A K1 5_557 2.8039(11) ?
    C1A C2A . 1.515(2) ?
    C2A N1A . 1.4730(19) ?
    C2A H21A . 0.9700 ?
    C2A H22A . 0.9700 ?
    N1A C3A . 1.476(2) ?
    N1A H11A . 0.869(14) ?
    N1A H12A . 0.865(14) ?
    C3A H31A . 0.9600 ?
    C3A H32A . 0.9600 ?
    C3A H33A . 0.9600 ?
    O1B C1B . 1.2624(17) ?
    O1B K1 5_556 2.8696(11) ?
    O2B C1B . 1.2348(17) ?
    C1B C2B . 1.5205(19) ?
    C2B N1B . 1.477(2) ?
    C2B H21B . 0.9700 ?
    C2B H22B . 0.9700 ?
    N1B C3B . 1.474(2) ?
    N1B H11B . 0.892(15) ?
    N1B H12B . 0.875(15) ?
    C3B H31B . 0.9600 ?
    C3B H32B . 0.9600 ?
    C3B H33B . 0.9600 ?
    O1W H1W . 0.839(18) ?
    O1W H2W . 0.835(18) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2A K1 O2A 6 5_557 91.25(5) ?
    O2A K1 O2B 6 . 87.42(3) ?
    O2A K1 O2B 5_557 . 142.85(3) ?
    O2A K1 O2B 6 2_556 142.85(3) ?
    O2A K1 O2B 5_557 2_556 87.42(3) ?
    O2B K1 O2B . 2_556 114.95(5) ?
    O2A K1 O1B 6 5_556 73.70(3) ?
    O2A K1 O1B 5_557 5_556 74.20(3) ?
    O2B K1 O1B . 5_556 139.74(3) ?
    O2B K1 O1B 2_556 5_556 70.25(3) ?
    O2A K1 O1B 6 6_556 74.20(3) ?
    O2A K1 O1B 5_557 6_556 73.70(3) ?
    O2B K1 O1B . 6_556 70.25(3) ?
    O2B K1 O1B 2_556 6_556 139.74(3) ?
    O1B K1 O1B 5_556 6_556 133.42(4) ?
    O2A K1 O2A 6 . 147.25(4) ?
    O2A K1 O2A 5_557 . 89.50(3) ?
    O2B K1 O2A . . 72.78(3) ?
    O2B K1 O2A 2_556 . 69.89(3) ?
    O1B K1 O2A 5_556 . 137.36(3) ?
    O1B K1 O2A 6_556 . 74.63(3) ?
    O2A K1 O2A 6 2_556 89.50(3) ?
    O2A K1 O2A 5_557 2_556 147.25(4) ?
    O2B K1 O2A . 2_556 69.89(3) ?
    O2B K1 O2A 2_556 2_556 72.78(3) ?
    O1B K1 O2A 5_556 2_556 74.63(3) ?
    O1B K1 O2A 6_556 2_556 137.36(3) ?
    O2A K1 O2A . 2_556 106.96(5) ?
    O2A K1 C1B 6 . 77.29(3) ?
    O2A K1 C1B 5_557 . 155.71(3) ?
    O2B K1 C1B . . 18.41(3) ?
    O2B K1 C1B 2_556 . 114.66(3) ?
    O1B K1 C1B 5_556 . 121.39(3) ?
    O1B K1 C1B 6_556 . 82.54(3) ?
    O2A K1 C1B . . 88.97(3) ?
    O2A K1 C1B 2_556 . 55.22(3) ?
    O2A K1 C1B 6 2_556 155.71(3) ?
    O2A K1 C1B 5_557 2_556 77.29(3) ?
    O2B K1 C1B . 2_556 114.66(3) ?
    O2B K1 C1B 2_556 2_556 18.41(3) ?
    O1B K1 C1B 5_556 2_556 82.54(3) ?
    O1B K1 C1B 6_556 2_556 121.39(3) ?
    O2A K1 C1B . 2_556 55.22(3) ?
    O2A K1 C1B 2_556 2_556 88.97(3) ?
    C1B K1 C1B . 2_556 120.74(5) ?
    O2A K1 K1 6 5_556 45.64(2) ?
    O2A K1 K1 5_557 5_556 128.06(3) ?
    O2B K1 K1 . 5_556 73.91(2) ?
    O2B K1 K1 2_556 5_556 109.92(2) ?
    O1B K1 K1 5_556 5_556 67.42(2) ?
    O1B K1 K1 6_556 5_556 109.71(2) ?
    O2A K1 K1 . 5_556 142.32(3) ?
    O2A K1 K1 2_556 5_556 43.86(2) ?
    C1B K1 K1 . 5_556 55.93(2) ?
    C1B K1 K1 2_556 5_556 128.22(2) ?
    O2A K1 K1 6 5_557 128.06(3) ?
    O2A K1 K1 5_557 5_557 45.64(2) ?
    O2B K1 K1 . 5_557 109.92(2) ?
    O2B K1 K1 2_556 5_557 73.91(2) ?
    O1B K1 K1 5_556 5_557 109.71(2) ?
    O1B K1 K1 6_556 5_557 67.42(2) ?
    O2A K1 K1 . 5_557 43.86(2) ?
    O2A K1 K1 2_556 5_557 142.32(3) ?
    C1B K1 K1 . 5_557 128.22(2) ?
    C1B K1 K1 2_556 5_557 55.93(2) ?
    K1 K1 K1 5_556 5_557 173.22(2) ?
    C1A O2A K1 . 5_557 148.61(10) ?
    C1A O2A K1 . . 115.35(9) ?
    K1 O2A K1 5_557 . 90.50(3) ?
    O2A C1A O1A . . 125.99(16) ?
    O2A C1A C2A . . 118.59(13) ?
    O1A C1A C2A . . 115.41(14) ?
    N1A C2A C1A . . 111.51(12) ?
    N1A C2A H21A . . 109.3 ?
    C1A C2A H21A . . 109.3 ?
    N1A C2A H22A . . 109.3 ?
    C1A C2A H22A . . 109.3 ?
    H21A C2A H22A . . 108.0 ?
    C2A N1A C3A . . 114.07(14) ?
    C2A N1A H11A . . 109.7(12) ?
    C3A N1A H11A . . 108.5(12) ?
    C2A N1A H12A . . 107.3(12) ?
    C3A N1A H12A . . 110.5(12) ?
    H11A N1A H12A . . 106.4(17) ?
    N1A C3A H31A . . 109.5 ?
    N1A C3A H32A . . 109.5 ?
    H31A C3A H32A . . 109.5 ?
    N1A C3A H33A . . 109.5 ?
    H31A C3A H33A . . 109.5 ?
    H32A C3A H33A . . 109.5 ?
    C1B O1B K1 . 5_556 114.51(9) ?
    C1B O2B K1 . . 115.41(9) ?
    O2B C1B O1B . . 126.34(13) ?
    O2B C1B C2B . . 118.37(12) ?
    O1B C1B C2B . . 115.28(12) ?
    O2B C1B K1 . . 46.18(8) ?
    O1B C1B K1 . . 100.47(9) ?
    C2B C1B K1 . . 126.24(9) ?
    N1B C2B C1B . . 111.28(12) ?
    N1B C2B H21B . . 109.4 ?
    C1B C2B H21B . . 109.4 ?
    N1B C2B H22B . . 109.4 ?
    C1B C2B H22B . . 109.4 ?
    H21B C2B H22B . . 108.0 ?
    C3B N1B C2B . . 114.03(14) ?
    C3B N1B H11B . . 105.4(13) ?
    C2B N1B H11B . . 109.0(13) ?
    C3B N1B H12B . . 109.5(13) ?
    C2B N1B H12B . . 111.2(14) ?
    H11B N1B H12B . . 107.4(19) ?
    N1B C3B H31B . . 109.5 ?
    N1B C3B H32B . . 109.5 ?
    H31B C3B H32B . . 109.5 ?
    N1B C3B H33B . . 109.5 ?
    H31B C3B H33B . . 109.5 ?
    H32B C3B H33B . . 109.5 ?
    H1W O1W H2W . . 100(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1A H11A O1B 6_556 0.869(14) 1.915(15) 2.7538(17) 161.7(17)
    N1A H12A O1B 1_556 0.865(14) 1.927(14) 2.7911(17) 176.2(18)
    N1B H12B O1A . 0.875(15) 2.342(19) 3.0117(19) 133.4(18)
    N1B H11B O1A 2_556 0.892(15) 1.882(16) 2.750(2) 164(2)
    O1W H1W O1A 7_557 0.839(18) 2.042(19) 2.870(2) 169(4)
    O1W H2W I1 7_556 0.835(18) 2.82(2) 3.6280(19) 163(4)
data_global
_journal_date_recd_electronic     2012-10-10
_journal_date_accepted     2012-11-26
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2013
_journal_volume     69
_journal_issue      1
_journal_page_first     11
_journal_page_last     16
_journal_paper_category     FM
_journal_paper_doi     10.1107/S0108270112048597
_journal_coeditor_code     MX3086
_publ_contact_author_name     'Michel Fleck'
_publ_contact_author_address
;
Institut für Mineralogie und Kristallographie
Universität Wien--Geozentrum
Althanstrasse 14
A-1090 Wien
Austria
;
_publ_contact_author_email     michel.fleck@univie.ac.at
_publ_contact_author_fax     +43-1-4277-9532
_publ_contact_author_phone     +43-1-4277-53244
_publ_section_title
;
Diaquaiodidotetrasarcosinepotassium: an overview of sarcosine metal halogenide
structures
;
loop_
    _publ_author_name
    _publ_author_address
    'Michel Fleck'
;
Institut für Mineralogie und Kristallographie
Universität Wien--Geozentrum
Althanstrasse 14
A-1090 Wien
Austria
;
    'Vahram V. Ghazaryan'
;
Institute of Applied Problems of Physics
National Academy of Science of Armenia
25 Nersessyan Street
0014 Yerevan
Armenia
;
    'Aram M. Petrosyan'
;
Institute of Applied Problems of Physics
National Academy of Science of Armenia
25 Nersessyan Street
0014 Yerevan
Armenia
;
