##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, 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
_database_code_depnum_ccdc_archive 'CCDC 988936'
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Dimethylammonium tetraaqua(hydrogensulfato)sulfatocuprate(II)
;
_chemical_name_common
;
Dimethylammonium copper sulfate tetrahydrate
;
_chemical_formula_moiety     'C2 H8 N +, Cu H9 O12 S2 -'
_chemical_formula_sum     'C2 H17 Cu1 N1 O12 S2'
_chemical_formula_structural     '[(N H2 (C H3)2) Cu(H2 O)4 (S O4)(HS O4)]'
_chemical_formula_iupac     '(C2 H8 N) [Cu (HS O4) (S O4) (H2 O)4]'
_chemical_formula_weight     374.8
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    '-x-1/2, y-1/2, z'
    'x, -y-1/2, z-1/2'
_cell_length_a     7.1825(9)
_cell_length_b     17.9973(15)
_cell_length_c     19.410(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2509.0(6)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     20.98
_cell_measurement_theta_max     25.96
_cell_measurement_temperature     295(2)
_exptl_crystal_description     parallelepiped
_exptl_crystal_colour     'light blue'
_exptl_crystal_size_max     0.29
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.985
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1544
_exptl_absorpt_coefficient_mu     2.132
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.9596
_exptl_absorpt_correction_T_max     0.9991
_exptl_special_details
;
A suitable single-crystal was carefully selected under a polarizing microscope
and mounted in a glass capillary.
;
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius MACH3'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     ω/2θ
_diffrn_reflns_number     7482
_diffrn_reflns_av_R_equivalents     0.0548
_diffrn_reflns_av_sigmaI/netI     0.0714
_diffrn_reflns_theta_min     2.26
_diffrn_reflns_theta_max     30.43
_diffrn_reflns_theta_full     30.43
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     0
_diffrn_reflns_limit_k_min     -25
_diffrn_reflns_limit_k_max     0
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     -1.40
_refine_special_details
;
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     3801
_reflns_number_gt     2231
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0921
_refine_ls_R_factor_gt     0.0320
_refine_ls_wR_factor_gt     0.0753
_refine_ls_wR_factor_ref     0.0917
_refine_ls_goodness_of_fit_ref     0.972
_refine_ls_restrained_S_all     0.972
_refine_ls_number_reflns     3801
_refine_ls_number_parameters     196
_refine_ls_number_restraints     8
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0423P)²+0.4413P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.738
_refine_diff_density_min     -0.438
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0081(3)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 (Enraf--Nonius, 1989)'
_computing_cell_refinement     'CAD-4 (Enraf--Nonius, 1989)'
_computing_data_reduction     'WinGX (Farrugia, 2012)'
_computing_structure_solution     'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                  'ATOMS (Dowty, 2002) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material     'publCIF (Westrip, 2010)'
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
    Cu Cu 0.73284(4) 0.015242(18) 0.126573(17) 0.01956(10) Uani d . 1 1 . .
    O O1 0.8740(3) 0.07478(12) 0.19257(11) 0.0228(4) Uani d D 1 1 . .
    O O2 0.5919(3) -0.02976(12) 0.20235(11) 0.0253(5) Uani d D 1 1 . .
    O O3 0.8752(3) 0.06422(15) 0.05293(11) 0.0293(5) Uani d D 1 1 . .
    O O4 0.5959(3) -0.04258(14) 0.06014(12) 0.0312(5) Uani d D 1 1 . .
    S S1 0.31024(8) 0.11572(4) 0.11869(4) 0.01745(14) Uani d . 1 1 . .
    O O11 0.5141(3) 0.12213(11) 0.11860(11) 0.0278(5) Uani d . 1 1 . .
    O O12 0.2463(3) 0.07405(15) 0.17900(12) 0.0422(6) Uani d . 1 1 . .
    O O13 0.2226(3) 0.18941(12) 0.11961(17) 0.0566(9) Uani d . 1 1 . .
    O O14 0.2441(3) 0.07687(16) 0.05733(11) 0.0425(7) Uani d . 1 1 . .
    S S2 1.14451(9) -0.12021(4) 0.13213(4) 0.01923(15) Uani d . 1 1 . .
    O O21 1.0717(3) -0.20091(11) 0.13532(13) 0.0376(6) Uani d . 1 1 . .
    H H21 1.1602 -0.2297 0.1359 0.056 Uiso calc R 1 1 . .
    O O22 0.9771(3) -0.07646(12) 0.13129(14) 0.0397(6) Uani d . 1 1 . .
    O O23 1.2575(3) -0.11363(13) 0.07020(10) 0.0326(5) Uani d . 1 1 . .
    O O24 1.2594(3) -0.10790(13) 0.19321(10) 0.0305(5) Uani d . 1 1 . .
    N N3 -0.3234(4) -0.27683(14) 0.12215(14) 0.0310(6) Uani d . 1 1 . .
    H H3A -0.2138 -0.3010 0.1241 0.037 Uiso calc R 1 1 . .
    H H3B -0.4141 -0.3113 0.1212 0.037 Uiso calc R 1 1 . .
    C C1 -0.3443(6) -0.2325(2) 0.1854(2) 0.0477(10) Uani d . 1 1 . .
    H H1A -0.3395 -0.2647 0.2248 0.072 Uiso calc R 1 1 . .
    H H1B -0.4617 -0.2070 0.1845 0.072 Uiso calc R 1 1 . .
    H H1C -0.2452 -0.1968 0.1881 0.072 Uiso calc R 1 1 . .
    C C2 -0.3304(6) -0.2343(2) 0.0576(2) 0.0465(10) Uani d . 1 1 . .
    H H2A -0.3167 -0.2676 0.0192 0.070 Uiso calc R 1 1 . .
    H H2B -0.2312 -0.1986 0.0570 0.070 Uiso calc R 1 1 . .
    H H2C -0.4478 -0.2091 0.0543 0.070 Uiso calc R 1 1 . .
    H H1D 0.841(5) 0.0743(19) 0.2340(11) 0.044(12) Uiso d D 1 1 . .
    H H1E 0.992(3) 0.075(2) 0.193(2) 0.052(14) Uiso d D 1 1 . .
    H H2D 0.651(4) -0.0538(16) 0.2328(13) 0.026(9) Uiso d D 1 1 . .
    H H2E 0.489(4) -0.051(2) 0.198(2) 0.053(13) Uiso d D 1 1 . .
    H H3D 0.827(5) 0.077(2) 0.0141(13) 0.056(13) Uiso d D 1 1 . .
    H H3E 0.994(3) 0.063(2) 0.050(2) 0.040(11) Uiso d D 1 1 . .
    H H4D 0.490(3) -0.062(2) 0.062(2) 0.058(14) Uiso d D 1 1 . .
    H H4E 0.637(6) -0.054(2) 0.0194(13) 0.072(15) 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
    Cu O4 . 1.927(2) ?
    Cu O1 . 1.954(2) ?
    Cu O2 . 1.961(2) ?
    Cu O3 . 1.966(2) ?
    Cu O22 . 2.410(2) ?
    Cu O11 . 2.489(2) ?
    O1 H1D . 0.838(18) ?
    O1 H1E . 0.846(18) ?
    O2 H2D . 0.848(18) ?
    O2 H2E . 0.837(19) ?
    O3 H3D . 0.857(18) ?
    O3 H3E . 0.852(18) ?
    O4 H4D . 0.843(18) ?
    O4 H4E . 0.869(19) ?
    S1 O14 . 1.461(2) ?
    S1 O12 . 1.464(2) ?
    S1 O13 . 1.468(2) ?
    S1 O11 . 1.4689(19) ?
    S2 O22 . 1.438(2) ?
    S2 O23 . 1.455(2) ?
    S2 O24 . 1.461(2) ?
    S2 O21 . 1.545(2) ?
    O21 H21 . 0.8200 ?
    N3 C2 . 1.470(5) ?
    N3 C1 . 1.471(4) ?
    N3 H3A . 0.9000 ?
    N3 H3B . 0.9000 ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 H2A . 0.9600 ?
    C2 H2B . 0.9600 ?
    C2 H2C . 0.9600 ?
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
    O4 Cu O1 . . 178.97(10) ?
    O4 Cu O2 . . 90.88(10) ?
    O1 Cu O2 . . 90.15(9) ?
    O4 Cu O3 . . 91.21(11) ?
    O1 Cu O3 . . 87.76(9) ?
    O2 Cu O3 . . 177.57(10) ?
    O4 Cu O22 . . 91.55(10) ?
    O1 Cu O22 . . 88.45(9) ?
    O2 Cu O22 . . 93.69(9) ?
    O3 Cu O22 . . 87.49(10) ?
    O4 Cu O11 . . 93.07(9) ?
    O1 Cu O11 . . 86.81(8) ?
    O2 Cu O11 . . 92.29(8) ?
    O3 Cu O11 . . 86.36(9) ?
    O22 Cu O11 . . 172.37(7) ?
    Cu O1 H1D . . 118(3) ?
    Cu O1 H1E . . 122(3) ?
    H1D O1 H1E . . 106(4) ?
    Cu O2 H2D . . 118(2) ?
    Cu O2 H2E . . 125(3) ?
    H2D O2 H2E . . 106(4) ?
    Cu O3 H3D . . 123(3) ?
    Cu O3 H3E . . 123(3) ?
    H3D O3 H3E . . 111(4) ?
    Cu O4 H4D . . 132(3) ?
    Cu O4 H4E . . 124(3) ?
    H4D O4 H4E . . 104(4) ?
    O14 S1 O12 . . 107.74(15) ?
    O14 S1 O13 . . 107.63(17) ?
    O12 S1 O13 . . 108.58(17) ?
    O14 S1 O11 . . 111.16(14) ?
    O12 S1 O11 . . 110.73(14) ?
    O13 S1 O11 . . 110.88(13) ?
    S1 O11 Cu . . 124.65(12) ?
    O22 S2 O23 . . 114.37(15) ?
    O22 S2 O24 . . 113.48(15) ?
    O23 S2 O24 . . 110.06(12) ?
    O22 S2 O21 . . 103.44(13) ?
    O23 S2 O21 . . 107.35(14) ?
    O24 S2 O21 . . 107.53(14) ?
    S2 O21 H21 . . 109.5 ?
    S2 O22 Cu . . 169.84(15) ?
    C2 N3 C1 . . 115.2(3) ?
    C2 N3 H3A . . 108.5 ?
    C1 N3 H3A . . 108.5 ?
    C2 N3 H3B . . 108.5 ?
    C1 N3 H3B . . 108.5 ?
    H3A N3 H3B . . 107.5 ?
    N3 C1 H1A . . 109.5 ?
    N3 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    N3 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    N3 C2 H2A . . 109.5 ?
    N3 C2 H2B . . 109.5 ?
    H2A C2 H2B . . 109.5 ?
    N3 C2 H2C . . 109.5 ?
    H2A C2 H2C . . 109.5 ?
    H2B C2 H2C . . 109.5 ?
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
    N3 H3B O13 7 0.90 2.22 2.932(4) 136.1
    N3 H3A O11 7_655 0.90 2.00 2.871(3) 164.0
    O1 H1D O12 6_656 0.838(18) 1.821(19) 2.656(3) 175(4)
    O1 H1E O12 1_655 0.846(18) 1.85(2) 2.687(3) 171(4)
    O2 H2D O24 6_556 0.848(18) 1.901(18) 2.745(3) 174(3)
    O2 H2E O24 1_455 0.837(19) 1.943(19) 2.777(3) 174(4)
    O3 H3D O23 5_755 0.857(18) 1.870(19) 2.722(3) 173(4)
    O3 H3E O14 1_655 0.852(18) 1.82(2) 2.661(3) 167(4)
    O4 H4D O23 1_455 0.843(18) 1.912(19) 2.753(3) 175(4)
    O4 H4E O14 5_655 0.869(19) 1.76(2) 2.627(3) 171(5)
    O21 H21 O13 7_755 0.82 1.71 2.484(3) 156.4
data_global
_journal_date_recd_electronic     2014-02-15
_journal_date_accepted     2014-02-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue      4
_journal_page_first     m119
_journal_page_last     m119
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536814004486
_journal_coeditor_code     WM5006
_publ_contact_author_name     'Dr P. Held'
_publ_contact_author_address
;
  Institut für Kristallographie
  Universität zu Köln
  Greinstrasse 6
  D-50939 Köln
  Germany
;
_publ_contact_author_email     peter.held@uni-koeln.de
_publ_contact_author_fax     '49-221-470-4963'
_publ_contact_author_phone     '49-221-470-6103'
_publ_section_title
;
Dimethylammonium tetraaqua(hydrogensulfato)sulfatocuprate(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Held, Peter'
;
Institut für Kristallographie
Universität zu Köln
Greinstrasse 6
D-50939 Köln
Germany
;
