Crystal structure of di-μ-iodido-bis[(dimethyl sulfoxide-κ<i>O</i>)(triphenylphosphane-κ<i>P</i>)copper(I)]
Kinghat, Rodolphe; Knorr, Michael; Rousselin, Yoann; Kubicki, Marek M.; Acta Crystallographica Section E 70 (2014) 547–549; doi:10.1107/S1600536814025203

data_2240230
_publ_section_title
;
 Crystal structure of di-\m-iodido-bis[(dimethyl
 sulfoxide-\k<i>O</i>)(triphenylphosphane-\k<i>P</i>)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-\m-iodido-bis[(dimethyl
sulfoxide-\k<i>O</i>)(triphenylphosphane-\k<i>P</i>)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 <i>et al.</i>,  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       '\k-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/[\s^2^(Fo^2^)+(0.0332P)^2^]
 where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            gk2619sup1.cf
_cod_data_source_block           I
_cod_database_code               2240230
_cod_database_fobs_code          2240230
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.873
_shelx_hkl_checksum              40156
_shelx_res_checksum              97703