Unique Approach to Copper(I) Silylene Chalcogenone Complexes.
Parvin, Nasrina; Pal, Shiv; Khan, Shabana; Das, Shubhajit; Pati, Swapan K.; Roesky, Herbert W.; Inorganic chemistry 56 (2017) 1706–1712; doi:10.1021/acs.inorgchem.6b02833

data_4345440
_publ_section_title
;
 Unique Approach to Copper(I) Silylene Chalcogenone Complexes.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1706
_journal_page_last               1712
_journal_paper_doi               10.1021/acs.inorgchem.6b02833
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C21 H41 Br Cu N3 S Si3'
_chemical_formula_sum            'C21 H41 Br Cu N3 S Si3'
_chemical_formula_weight         595.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.758(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1905(6)
_cell_length_b                   9.1326(3)
_cell_length_c                   18.2543(6)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.43
_cell_volume                     3195.53(18)
_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 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            123182
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.1876
_exptl_transmission_factor_min   0.1540
_platon_squeeze_details
;
TITL q1_a.res in P2(1)/c
CELL   19.1905    9.1326   18.2543     90.00     92.76     90.00
SPGR P21/c
C101 0.563 0.437 0.020 !       6.51 eA-3
C102 0.435 0.424 0.048 !       4.89 eA-3
C103 0.504 0.406 0.042 !       4.68 eA-3
C104 0.502 0.281 0.101 !       2.79 eA-3
Q105 0.219 0.667 0.143 !       1.21 eA-3
Q106 0.175 0.531 0.232 !       1.08 eA-3
Q107 0.262 0.697 0.121 !       0.56 eA-3
Q108 0.689 0.216 0.346 !       0.55 eA-3
;
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+6.7501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5341
_reflns_number_total             5768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02833_si_002.cif
_cod_data_source_block           q1_a_sqd
_cod_database_code               4345440
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.816
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              76078
_shelx_hkl_checksum              39807