#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/02/2240230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2240230
loop_
_publ_author_name
'Kinghat, Rodolphe'
'Knorr, Michael'
'Rousselin, Yoann'
'Kubicki, Marek M.'
_publ_section_title
;
 Crystal structure of di-μ-iodido-bis[(dimethyl
 sulfoxide-κO)(triphenylphosphane-κP)copper(I)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              547
_journal_page_last               549
_journal_paper_doi               10.1107/S1600536814025203
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 I2 (C2 H6 O S)2 (C18 H15 P)2]'
_chemical_formula_moiety         'C40 H42 Cu2 I2 O2 P2 S2'
_chemical_formula_sum            'C40 H42 Cu2 I2 O2 P2 S2'
_chemical_formula_weight         1061.67
_chemical_name_systematic
;
Di-μ-iodido-bis[(dimethyl
sulfoxide-κO)(triphenylphosphane-κP)copper(I)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX-Routine IMPORT-KappaCCD'
_cell_angle_alpha                91.0160(10)
_cell_angle_beta                 104.0490(10)
_cell_angle_gamma                116.0040(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6099(2)
_cell_length_b                   9.3435(2)
_cell_length_c                   14.5279(4)
_cell_measurement_reflns_used    8449
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1008.60(4)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare et al.,  1999)
;
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8368
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         2.920
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.975
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0332P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                3541
_reflns_number_total             4586
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2619sup1.cf
_cod_data_source_block           I
_cod_database_code               2240230
_cod_database_fobs_code          2240230
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.873
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
C C1 1.1097(5) 0.1762(5) 0.1426(3) 0.0287(9) Uani d 1
H H1A 1.2180 0.1767 0.1319 0.043 Uiso calc 1
H H1B 1.0227 0.0656 0.1443 0.043 Uiso calc 1
H H1C 1.1417 0.2424 0.2038 0.043 Uiso calc 1
C C2 1.2026(5) 0.4468(4) 0.0613(3) 0.0289(10) Uani d 1
H H2A 1.2436 0.4995 0.1276 0.043 Uiso calc 1
H H2B 1.1687 0.5138 0.0179 0.043 Uiso calc 1
H H2C 1.2999 0.4324 0.0458 0.043 Uiso calc 1
C C11 0.4456(4) -0.0357(4) 0.2784(3) 0.0164(8) Uani d 1
C C12 0.2884(5) -0.1295(4) 0.2069(3) 0.0261(9) Uani d 1
H H12 0.2763 -0.1044 0.1432 0.031 Uiso calc 1
C C13 0.1487(5) -0.2598(4) 0.2276(3) 0.0309(10) Uani d 1
H H13 0.0407 -0.3222 0.1784 0.037 Uiso calc 1
C C14 0.1662(5) -0.2989(4) 0.3195(3) 0.0270(9) Uani d 1
H H14 0.0711 -0.3890 0.3335 0.032 Uiso calc 1
C C15 0.3233(5) -0.2061(4) 0.3913(3) 0.0228(8) Uani d 1
H H15 0.3355 -0.2321 0.4548 0.027 Uiso calc 1
C C16 0.4625(5) -0.0756(4) 0.3707(3) 0.0178(8) Uani d 1
H H16 0.5703 -0.0130 0.4199 0.021 Uiso calc 1
C C17 0.8273(4) 0.1580(4) 0.3337(3) 0.0154(7) Uani d 1
C C18 0.8942(5) 0.0488(4) 0.3218(3) 0.0193(8) Uani d 1
H H18 0.8316 -0.0358 0.2693 0.023 Uiso calc 1
C C19 1.0498(5) 0.0623(4) 0.3852(3) 0.0235(9) Uani d 1
H H19 1.0937 -0.0127 0.3763 0.028 Uiso calc 1
C C20 1.1422(5) 0.1862(4) 0.4623(3) 0.0244(9) Uani d 1
H H20 1.2490 0.1959 0.5063 0.029 Uiso calc 1
C C21 1.0783(5) 0.2938(4) 0.4742(3) 0.0240(9) Uani d 1
H H21 1.1414 0.3784 0.5267 0.029 Uiso calc 1
C C22 0.9227(4) 0.2810(4) 0.4107(3) 0.0187(8) Uani d 1
H H22 0.8807 0.3573 0.4198 0.022 Uiso calc 1
C C23 0.5978(4) 0.3083(4) 0.2747(2) 0.0145(7) Uani d 1
C C24 0.6736(5) 0.4388(4) 0.2269(3) 0.0201(8) Uani d 1
H H24 0.7384 0.4338 0.1835 0.024 Uiso calc 1
C C25 0.6536(5) 0.5769(4) 0.2431(3) 0.0236(9) Uani d 1
H H25 0.7075 0.6670 0.2119 0.028 Uiso calc 1
C C26 0.5561(5) 0.5829(4) 0.3040(3) 0.0229(9) Uani d 1
H H26 0.5403 0.6760 0.3131 0.028 Uiso calc 1
C C27 0.4813(5) 0.4551(4) 0.3520(3) 0.0219(8) Uani d 1
H H27 0.4160 0.4612 0.3948 0.026 Uiso calc 1
C C28 0.5013(4) 0.3171(4) 0.3378(3) 0.0180(8) Uani d 1
H H28 0.4496 0.2290 0.3708 0.022 Uiso calc 1
O O 0.8790(3) 0.2915(3) 0.0820(2) 0.0270(6) Uani d 1
P P 0.62437(12) 0.13151(10) 0.24350(7) 0.0145(2) Uani d 1
S S 1.01292(12) 0.25565(10) 0.04801(7) 0.0206(2) Uani d 1
Cu Cu 0.62834(6) 0.10410(5) 0.09145(3) 0.01942(12) Uani d 1
I I 0.60513(3) -0.17153(2) 0.03064(2) 0.02049(9) Uani d 1
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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
H1A C1 H1B . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
S C1 H1A . . 109.5
S C1 H1B . . 109.5
S C1 H1C . . 109.5
H2A C2 H2B . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
S C2 H2A . . 109.5
S C2 H2B . . 109.5
S C2 H2C . . 109.5
C12 C11 C16 . . 119.1(3)
C12 C11 P . . 117.3(3)
C16 C11 P . . 123.6(3)
C11 C12 H12 . . 119.8
C13 C12 C11 . . 120.5(4)
C13 C12 H12 . . 119.8
C12 C13 H13 . . 119.9
C14 C13 C12 . . 120.2(4)
C14 C13 H13 . . 119.9
C13 C14 H14 . . 120.1
C13 C14 C15 . . 119.7(4)
C15 C14 H14 . . 120.1
C14 C15 H15 . . 120.0
C16 C15 C14 . . 120.1(4)
C16 C15 H15 . . 120.0
C11 C16 H16 . . 119.8
C15 C16 C11 . . 120.4(3)
C15 C16 H16 . . 119.8
C18 C17 P . . 117.0(3)
C22 C17 C18 . . 118.1(3)
C22 C17 P . . 124.9(3)
C17 C18 H18 . . 119.5
C19 C18 C17 . . 121.0(3)
C19 C18 H18 . . 119.5
C18 C19 H19 . . 120.1
C18 C19 C20 . . 119.8(3)
C20 C19 H19 . . 120.1
C19 C20 H20 . . 120.2
C21 C20 C19 . . 119.6(3)
C21 C20 H20 . . 120.2
C20 C21 H21 . . 119.6
C20 C21 C22 . . 120.8(3)
C22 C21 H21 . . 119.6
C17 C22 H22 . . 119.6
C21 C22 C17 . . 120.8(3)
C21 C22 H22 . . 119.6
C24 C23 C28 . . 119.5(3)
C24 C23 P . . 115.5(3)
C28 C23 P . . 124.9(3)
C23 C24 H24 . . 120.2
C23 C24 C25 . . 119.6(3)
C25 C24 H24 . . 120.2
C24 C25 H25 . . 119.9
C26 C25 C24 . . 120.3(3)
C26 C25 H25 . . 119.9
C25 C26 H26 . . 119.7
C25 C26 C27 . . 120.6(3)
C27 C26 H26 . . 119.7
C26 C27 H27 . . 120.0
C26 C27 C28 . . 120.0(3)
C28 C27 H27 . . 120.0
C23 C28 H28 . . 120.0
C27 C28 C23 . . 119.9(3)
C27 C28 H28 . . 120.0
S O Cu . . 121.91(13)
C11 P Cu . . 116.27(11)
C17 P C11 . . 102.77(16)
C17 P C23 . . 103.83(14)
C17 P Cu . . 115.71(12)
C23 P C11 . . 104.58(15)
C23 P Cu . . 112.25(12)
C1 S C2 . . 98.10(19)
O S C1 . . 106.07(17)
O S C2 . . 104.70(16)
O Cu P . . 106.70(8)
O Cu Cu . 2_655 116.74(8)
O Cu I . . 108.23(6)
O Cu I . 2_655 101.47(7)
P Cu Cu . 2_655 136.38(3)
P Cu I . 2_655 114.07(3)
P Cu I . . 114.48(3)
I Cu Cu . 2_655 55.904(14)
I Cu Cu 2_655 2_655 54.897(14)
I Cu I . 2_655 110.801(16)
Cu I Cu . 2_655 69.201(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 H1A . 0.9800
C1 H1B . 0.9800
C1 H1C . 0.9800
C1 S . 1.777(4)
C2 H2A . 0.9800
C2 H2B . 0.9800
C2 H2C . 0.9800
C2 S . 1.781(3)
C11 C12 . 1.387(5)
C11 C16 . 1.388(5)
C11 P . 1.834(3)
C12 H12 . 0.9500
C12 C13 . 1.386(5)
C13 H13 . 0.9500
C13 C14 . 1.382(5)
C14 H14 . 0.9500
C14 C15 . 1.387(5)
C15 H15 . 0.9500
C15 C16 . 1.386(5)
C16 H16 . 0.9500
C17 C18 . 1.399(4)
C17 C22 . 1.388(5)
C17 P . 1.825(3)
C18 H18 . 0.9500
C18 C19 . 1.381(5)
C19 H19 . 0.9500
C19 C20 . 1.393(5)
C20 H20 . 0.9500
C20 C21 . 1.367(5)
C21 H21 . 0.9500
C21 C22 . 1.384(5)
C22 H22 . 0.9500
C23 C24 . 1.396(5)
C23 C28 . 1.401(5)
C23 P . 1.828(3)
C24 H24 . 0.9500
C24 C25 . 1.398(4)
C25 H25 . 0.9500
C25 C26 . 1.374(5)
C26 H26 . 0.9500
C26 C27 . 1.379(5)
C27 H27 . 0.9500
C27 C28 . 1.392(4)
C28 H28 . 0.9500
O S . 1.514(2)
O Cu . 2.140(2)
P Cu . 2.2295(10)
Cu Cu 2_655 2.9874(8)
Cu I . 2.6144(4)
Cu I 2_655 2.6463(5)
I Cu 2_655 2.6463(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
C2 H2A O 2_765 0.98 2.46 3.434(5) 173
C1 H1B I 2_755 0.98 3.12 3.931(4) 142
C2 H2B I 2_755 0.98 3.15 3.978(4) 143
C26 H26 C16 1_565 0.95 2.85 3.781(5) 168
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C11 C12 C13 C14 -1.1(6)
C12 C11 C16 C15 -0.9(5)
C12 C11 P C17 -154.0(3)
C12 C11 P C23 97.8(3)
C12 C11 P Cu -26.6(3)
C12 C13 C14 C15 0.8(6)
C13 C14 C15 C16 -0.5(5)
C14 C15 C16 C11 0.6(5)
C16 C11 C12 C13 1.2(5)
C16 C11 P C17 23.6(3)
C16 C11 P C23 -84.6(3)
C16 C11 P Cu 151.0(2)
C17 C18 C19 C20 0.0(5)
C18 C17 C22 C21 -0.7(5)
C18 C17 P C11 78.3(3)
C18 C17 P C23 -172.9(3)
C18 C17 P Cu -49.5(3)
C18 C19 C20 C21 -0.3(6)
C19 C20 C21 C22 0.1(6)
C20 C21 C22 C17 0.4(6)
C22 C17 C18 C19 0.5(5)
C22 C17 P C11 -104.1(3)
C22 C17 P C23 4.7(4)
C22 C17 P Cu 128.1(3)
C23 C24 C25 C26 -1.6(5)
C24 C23 C28 C27 0.2(5)
C24 C23 P C11 -158.7(3)
C24 C23 P C17 93.8(3)
C24 C23 P Cu -31.8(3)
C24 C25 C26 C27 1.9(5)
C25 C26 C27 C28 -1.1(5)
C26 C27 C28 C23 0.1(5)
C28 C23 C24 C25 0.5(5)
C28 C23 P C11 17.9(3)
C28 C23 P C17 -89.5(3)
C28 C23 P Cu 144.8(3)
P C11 C12 C13 178.8(3)
P C11 C16 C15 -178.4(2)
P C17 C18 C19 178.3(3)
P C17 C22 C21 -178.3(3)
P C23 C24 C25 177.4(3)
P C23 C28 C27 -176.3(2)
Cu O S C1 -72.7(2)
Cu O S C2 -175.87(19)
