Synthesis and Structures of [LCu(I)(SSi(i)Pr3)] (L = triphos, carbene) and Related Compounds.
Ferrara, Skylar J.; Wang, Bo; Haas, Elaine; Wright LeBlanc, Karry; Mague, Joel T.; Donahue, James P.; Inorganic chemistry 55 (2016) 9173–9177; doi:10.1021/acs.inorgchem.5b02811

data_4347156
_publ_section_title
;
 Synthesis and Structures of [LCu(I)(SSi(i)Pr3)] (L = triphos, carbene)
 and Related Compounds.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9173
_journal_page_last               9177
_journal_paper_doi               10.1021/acs.inorgchem.5b02811
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C43 H42 Cu O P3 S2'
_chemical_formula_sum            'C43 H42 Cu O P3 S2'
_chemical_formula_weight         795.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.329(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9391(13)
_cell_length_b                   17.044(2)
_cell_length_c                   12.5225(16)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0760
_cell_measurement_theta_min      2.2569
_cell_volume                     1976.0(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker AXS, 2013a)'
_computing_data_collection       '<i>APEX2</i> (Bruker AXS, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker AXS, 2013a)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker AXS, 2008)'
_computing_structure_refinement  '<i>SHELXL-2013</i> (Sheldrick, 2013)'
_computing_structure_solution    '<i>SHELXT</i> (Bruker AXS 2013b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59184
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.190
_diffrn_reflns_theta_min         2.116
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>TWINABS</i> (Sheldrick, 2009)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   0.971
_exptl_transmission_factor_min   0.726
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 3726 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004)).
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         18000
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.9561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                15305
_reflns_number_total             18000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02811_si_002.cif
_cod_data_source_block           jpd531_0m_a
_cod_original_cell_volume        1976.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4347156
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2013-4
_shelx_res_checksum              81244
_shelx_hkl_checksum              52761