##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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##############################################################################
                                             
data_global
_audit_creation_method     'Jana2000 Version : 08/11/2007'
_journal_date_recd_electronic     2010-03-15
_journal_date_accepted     2010-03-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      4
_journal_page_first     m432
_journal_page_last     m433
_journal_paper_category     QM
_journal_coeditor_code     DN2549
_publ_contact_author_name     'Ehsan Jalilian'
_publ_contact_author_address
;
Dep. of Enviromental and Material Chemistry
Arrhenius Laboratory, Stockholm University
106 91 Stockholm
Sweden
;
_publ_contact_author_email     'ehsan.jalilian@mmk.su.se'
_publ_contact_author_fax     '+46 8 15 21 87'
_publ_contact_author_phone     '+46 8 16 12 58'
_publ_section_title
;
Bis(isopropyltriphenylphosphonium) di-μ-iodido-bis[iodidocopper(I)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Jalilian, Ehsan' .
;
Department of Enviromental and Material Chemistry
Arrhenius Laboratory, Stockholm University
106 91 Stockholm
Sweden
;
    'Lidin, Sven' .
;
Polymer and Materials Chemistry
Lund University
221 00 Lund
Sweden
;
data_I
_chemical_name_systematic
;
Bis(isopropyltriphenylphosphonium) di-μ-iodido-bis[iodidocopper(I)]
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C21 H22 P +), Cu2 I4 2-'
_chemical_formula_sum     'C42 H44 Cu2 I4 P2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '(C21 H22 P)2 [Cu2 I4]'
_chemical_formula_weight     1245.4
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,1/2+y,1/2-z
    3 -x,-y,-z
    4 1/2+x,1/2-y,1/2+z
_cell_length_a     11.55030(10)
_cell_length_b     12.24220(10)
_cell_length_c     15.26190(10)
_cell_angle_alpha     90
_cell_angle_beta     94.91000
_cell_angle_gamma     90
_cell_volume     2150.14(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     35772
_cell_measurement_theta_min     4.2445
_cell_measurement_theta_max     32.2186
_cell_measurement_temperature     100
_cell_special_details
; ?
;
_exptl_crystal_description     'Parallelepiped'
_exptl_crystal_colour     'Colorless'
_exptl_crystal_size_max     0.3435
_exptl_crystal_size_mid     0.2377
_exptl_crystal_size_min     0.1072
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.92311
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1192
_exptl_absorpt_coefficient_mu     3.963
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
                               '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_absorpt_correction_T_min     0.425
_exptl_absorpt_correction_T_max     0.720
_exptl_special_details
;
;
_diffrn_ambient_temperature     100
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'Enhance (Mo) X-ray source'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type
    'Oxford Diffraction Xcalibur3 diffractometer with a Sapphire-3 CCD detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     16.5467
_diffrn_reflns_number     59726
_diffrn_reflns_av_R_equivalents     0.0279
_diffrn_reflns_av_sigmaI/netI     0.0193
_diffrn_reflns_theta_min     4.25
_diffrn_reflns_theta_max     32.28
_diffrn_reflns_theta_full     32.24
_diffrn_measured_fraction_theta_max     0.95
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
;
_reflns_number_total     7235
_reflns_number_gt     5970
_reflns_threshold_expression     I>3σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_all     0.0294
_refine_ls_R_factor_gt     0.0213
_refine_ls_wR_factor_gt     0.0560
_refine_ls_wR_factor_ref     0.0592
_refine_ls_goodness_of_fit_ref     0.85
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     7235
_refine_ls_number_parameters     227
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/[σ²(I)+0.0025I²]'
_refine_ls_shift/su_max     0.0476
_refine_ls_shift/su_mean     0.0013
_refine_diff_density_max     0.42
_refine_diff_density_min     -0.34
_refine_ls_extinction_method
                        'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef     64(4)
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    I -0.474 1.812 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    Cu 0.320 1.265 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    P 0.102 0.094 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    C 0.003 0.002 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    H 0.000 0.000 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
_computing_data_collection     'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement     'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction     'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution
                                'SUPERFLIP (Oszlányi & Sütő, 2004)'
_computing_structure_refinement
                               'JANA2000 (Petricek et al.,  2000)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
                               'JANA2000 (Petricek et al.,  2000)'
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_disorder_assembly
    _atom_site_disorder_group
    I I1 0.157523(11) 0.779996(10) 0.067564(7) 0.01803(4) Uani d . 1 . .
    I I2 0.088940(10) 0.420511(9) 0.109927(7) 0.01722(4) Uani d . 1 . .
    Cu Cu 0.05477(2) 0.60384(2) 0.027808(15) 0.01978(7) Uani d . 1 . .
    P P 0.64953(4) 0.37043(4) 0.21738(3) 0.00966(10) Uani d . 1 . .
    C C1p1 0.74345(15) 0.33415(13) 0.31293(10) 0.0109(4) Uani d . 1 . .
    C C2p1 0.69514(16) 0.31940(15) 0.39296(10) 0.0143(4) Uani d . 1 . .
    C C3p1 0.76541(17) 0.28472(15) 0.46633(11) 0.0173(5) Uani d . 1 . .
    C C4p1 0.88223(17) 0.26343(15) 0.45940(11) 0.0176(5) Uani d . 1 . .
    C C5p1 0.93029(17) 0.27634(15) 0.37964(12) 0.0167(5) Uani d . 1 . .
    C C6p1 0.86142(15) 0.31277(14) 0.30603(10) 0.0135(4) Uani d . 1 . .
    C C1p2 0.54471(14) 0.46880(14) 0.24661(10) 0.0112(4) Uani d . 1 . .
    C C2p2 0.57038(16) 0.53997(14) 0.31737(11) 0.0144(4) Uani d . 1 . .
    C C3p2 0.49367(16) 0.62306(15) 0.33355(11) 0.0170(5) Uani d . 1 . .
    C C4p2 0.39280(16) 0.63785(15) 0.27840(12) 0.0175(5) Uani d . 1 . .
    C C5p2 0.36630(16) 0.56700(15) 0.20803(12) 0.0160(5) Uani d . 1 . .
    C C6p2 0.44136(15) 0.48239(14) 0.19229(10) 0.0134(4) Uani d . 1 . .
    C C1p3 0.57856(14) 0.24771(13) 0.17715(9) 0.0109(4) Uani d . 1 . .
    C C2p3 0.63395(15) 0.18004(14) 0.11953(10) 0.0129(4) Uani d . 1 . .
    C C3p3 0.58422(16) 0.08039(14) 0.09410(11) 0.0158(5) Uani d . 1 . .
    C C4p3 0.48000(16) 0.04790(15) 0.12623(11) 0.0164(5) Uani d . 1 . .
    C C5p3 0.42538(16) 0.11456(15) 0.18379(11) 0.0163(5) Uani d . 1 . .
    C C6p3 0.47469(16) 0.21450(14) 0.21023(11) 0.0141(4) Uani d . 1 . .
    C C1 0.79164(16) 0.53620(14) 0.16800(11) 0.0153(4) Uani d . 1 . .
    C C2 0.73307(15) 0.43027(13) 0.13327(10) 0.0116(4) Uani d . 1 . .
    C C3 0.65453(16) 0.45208(16) 0.04843(11) 0.0163(5) Uani d . 1 . .
    H H2p1 0.610619 0.333664 0.397495 0.0171 Uiso d . 1 . .
    H H3p1 0.731677 0.275148 0.524039 0.0207 Uiso d . 1 . .
    H H4p1 0.932341 0.238556 0.512322 0.0211 Uiso d . 1 . .
    H H5p1 1.014278 0.259481 0.375066 0.0201 Uiso d . 1 . .
    H H6p1 0.895932 0.323565 0.248756 0.0162 Uiso d . 1 . .
    H H2p2 0.643991 0.530856 0.356176 0.0173 Uiso d . 1 . .
    H H3p2 0.510937 0.672596 0.385113 0.0204 Uiso d . 1 . .
    H H4p2 0.339048 0.6995 0.289234 0.021 Uiso d . 1 . .
    H H5p2 0.293124 0.577268 0.168935 0.0192 Uiso d . 1 . .
    H H6p2 0.421947 0.431003 0.142251 0.0161 Uiso d . 1 . .
    H H2p3 0.708814 0.203352 0.096868 0.0154 Uiso d . 1 . .
    H H3p3 0.623105 0.031934 0.052766 0.019 Uiso d . 1 . .
    H H4p3 0.444416 -0.023818 0.107694 0.0197 Uiso d . 1 . .
    H H5p3 0.350559 0.090824 0.206307 0.0196 Uiso d . 1 . .
    H H6p3 0.436258 0.262044 0.252451 0.0169 Uiso d . 1 . .
    H H11 0.845037 0.519682 0.221417 0.0184 Uiso d . 1 . .
    H H12 0.837136 0.568642 0.121554 0.0184 Uiso d . 1 . .
    H H13 0.730875 0.589258 0.183635 0.0184 Uiso d . 1 . .
    H H31 0.620205 0.381651 0.025423 0.0196 Uiso d . 1 . .
    H H32 0.590744 0.503285 0.061406 0.0196 Uiso d . 1 . .
    H H33 0.701625 0.485451 0.003363 0.0196 Uiso d . 1 . .
    H H2 0.794709 0.377409 0.118967 0.014 Uiso d . 1 . .
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    I1 Cu . . 2.5108(3) no
    I2 Cu . . 2.5844(3) no
    P C1p1 . . 1.7972(15) no
    P C1p2 . . 1.7909(17) no
    P C1p3 . . 1.7944(17) no
    P C2 . . 1.8242(17) no
    C1p1 C2p1 . . 1.397(2) no
    C1p1 C6p1 . . 1.400(2) no
    C2p1 C3p1 . . 1.392(2) no
    C2p1 H2p1 . . 1.0000 no
    C3p1 C4p1 . . 1.387(3) no
    C3p1 H3p1 . . 1.0000 no
    C4p1 C5p1 . . 1.390(3) no
    C4p1 H4p1 . . 1.0000 no
    C5p1 C6p1 . . 1.393(2) no
    C5p1 H5p1 . . 1.0000 no
    C6p1 H6p1 . . 1.0000 no
    C1p2 C2p2 . . 1.399(2) no
    C1p2 C6p2 . . 1.404(2) no
    C2p2 C3p2 . . 1.385(3) no
    C2p2 H2p2 . . 1.0000 no
    C3p2 C4p2 . . 1.390(3) no
    C3p2 H3p2 . . 1.0000 no
    C4p2 C5p2 . . 1.394(3) no
    C4p2 H4p2 . . 1.0000 no
    C5p2 C6p2 . . 1.385(3) no
    C5p2 H5p2 . . 1.0000 no
    C6p2 H6p2 . . 1.0000 no
    C1p3 C2p3 . . 1.402(2) no
    C1p3 C6p3 . . 1.401(3) no
    C2p3 C3p3 . . 1.390(2) no
    C2p3 H2p3 . . 1.0000 no
    C3p3 C4p3 . . 1.396(3) no
    C3p3 H3p3 . . 1.0000 no
    C4p3 C5p3 . . 1.389(3) no
    C4p3 H4p3 . . 1.0000 no
    C5p3 C6p3 . . 1.395(3) no
    C5p3 H5p3 . . 1.0000 no
    C6p3 H6p3 . . 1.0000 no
    C1 C2 . . 1.536(2) no
    C1 H11 . . 1.0000 no
    C1 H12 . . 1.0000 no
    C1 H13 . . 1.0000 no
    C2 C3 . . 1.539(2) no
    C2 H2 . . 1.0000 no
    C3 H31 . . 1.0000 no
    C3 H32 . . 1.0000 no
    C3 H33 . . 1.0000 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Cu I2 Cu . . 3_565 69.179(8) no
    Cu I2 Cu 3_565 . . 69.179(8) no
    I1 Cu I2 . . . 125.401(10) no
    I2 Cu I2 3_565 . . 110.821(10) no
    C1p1 P C1p2 . . . 109.76(7) no
    C1p1 P C1p3 . . . 107.29(7) no
    C1p1 P C2 . . . 110.57(8) no
    C1p2 P C1p3 . . . 110.45(8) no
    C1p2 P C2 . . . 108.34(8) no
    C1p3 P C2 . . . 110.43(7) no
    P C1p1 C2p1 . . . 118.87(13) no
    P C1p1 C6p1 . . . 120.59(12) no
    C2p1 C1p1 C6p1 . . . 120.36(14) no
    C1p1 C2p1 C3p1 . . . 119.58(17) no
    C1p1 C2p1 H2p1 . . . 120.21 no
    C3p1 C2p1 H2p1 . . . 120.21 no
    C2p1 C3p1 C4p1 . . . 120.01(16) no
    C2p1 C3p1 H3p1 . . . 120.00 no
    C4p1 C3p1 H3p1 . . . 120.00 no
    C3p1 C4p1 C5p1 . . . 120.63(16) no
    C3p1 C4p1 H4p1 . . . 119.69 no
    C5p1 C4p1 H4p1 . . . 119.69 no
    C4p1 C5p1 C6p1 . . . 119.97(17) no
    C4p1 C5p1 H5p1 . . . 120.02 no
    C6p1 C5p1 H5p1 . . . 120.02 no
    C1p1 C6p1 C5p1 . . . 119.44(16) no
    C1p1 C6p1 H6p1 . . . 120.28 no
    C5p1 C6p1 H6p1 . . . 120.28 no
    P C1p2 C2p2 . . . 120.52(12) no
    P C1p2 C6p2 . . . 119.43(12) no
    C2p2 C1p2 C6p2 . . . 119.68(16) no
    C1p2 C2p2 C3p2 . . . 119.89(15) no
    C1p2 C2p2 H2p2 . . . 120.06 no
    C3p2 C2p2 H2p2 . . . 120.06 no
    C2p2 C3p2 C4p2 . . . 120.25(16) no
    C2p2 C3p2 H3p2 . . . 119.88 no
    C4p2 C3p2 H3p2 . . . 119.88 no
    C3p2 C4p2 C5p2 . . . 120.20(17) no
    C3p2 C4p2 H4p2 . . . 119.90 no
    C5p2 C4p2 H4p2 . . . 119.90 no
    C4p2 C5p2 C6p2 . . . 119.97(16) no
    C4p2 C5p2 H5p2 . . . 120.01 no
    C6p2 C5p2 H5p2 . . . 120.01 no
    C1p2 C6p2 C5p2 . . . 119.97(15) no
    C1p2 C6p2 H6p2 . . . 120.02 no
    C5p2 C6p2 H6p2 . . . 120.01 no
    P C1p3 C2p3 . . . 119.33(13) no
    P C1p3 C6p3 . . . 119.99(12) no
    C2p3 C1p3 C6p3 . . . 120.35(15) no
    C1p3 C2p3 C3p3 . . . 119.62(16) no
    C1p3 C2p3 H2p3 . . . 120.19 no
    C3p3 C2p3 H2p3 . . . 120.19 no
    C2p3 C3p3 C4p3 . . . 120.02(16) no
    C2p3 C3p3 H3p3 . . . 119.99 no
    C4p3 C3p3 H3p3 . . . 119.99 no
    C3p3 C4p3 C5p3 . . . 120.44(17) no
    C3p3 C4p3 H4p3 . . . 119.78 no
    C5p3 C4p3 H4p3 . . . 119.78 no
    C4p3 C5p3 C6p3 . . . 120.12(17) no
    C4p3 C5p3 H5p3 . . . 119.94 no
    C6p3 C5p3 H5p3 . . . 119.94 no
    C1p3 C6p3 C5p3 . . . 119.44(16) no
    C1p3 C6p3 H6p3 . . . 120.28 no
    C5p3 C6p3 H6p3 . . . 120.28 no
    C2 C1 H11 . . . 109.47 no
    C2 C1 H12 . . . 109.47 no
    C2 C1 H13 . . . 109.47 no
    H11 C1 H12 . . . 109.47 no
    H11 C1 H13 . . . 109.47 no
    H12 C1 H13 . . . 109.47 no
    P C2 C1 . . . 109.88(11) no
    P C2 C3 . . . 110.64(12) no
    P C2 H2 . . . 108.84 no
    C1 C2 C3 . . . 110.75(14) no
    C1 C2 H2 . . . 108.72 no
    C3 C2 H2 . . . 107.94 no
    C2 C3 H31 . . . 109.47 no
    C2 C3 H32 . . . 109.47 no
    C2 C3 H33 . . . 109.47 no
    H31 C3 H32 . . . 109.47 no
    H31 C3 H33 . . . 109.47 no
    H32 C3 H33 . . . 109.47 no
