Copper(i) clusters with bulky dithiocarboxylate, thiolate, and selenolate ligands.
Rungthanaphatsophon, Pokpong; Barnes, Charles L.; Walensky, Justin R.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14265–14276; doi:10.1039/c6dt02709a

data_7040359
_publ_section_title
;
 Copper(i) clusters with bulky dithiocarboxylate, thiolate, and selenolate
 ligands.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14265
_journal_page_last               14276
_journal_paper_doi               10.1039/c6dt02709a
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C76 H101 Cu2 N1 S4, C2 H3 N1'
_chemical_formula_sum            'C78 H104 Cu2 N2 S4'
_chemical_formula_weight         1324.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-08 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9612(9)
_cell_length_b                   17.4811(12)
_cell_length_c                   16.5758(11)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.33
_cell_volume                     3619.9(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         1.165
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.612(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         16286
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0532P)^2^+0.0087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                15407
_reflns_number_total             16286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02709a2.cif
_cod_data_source_block           TripCS2Cu
_cod_depositor_comments
'Adding full bibliography for 7040358--7040370.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7040359
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.456
_shelx_estimated_absorpt_t_max   0.913