Synthesis, structure, and catalytic activities of new Cu(i) thiocarboxylate complexes
Joshi, Deepak Kumar; Mishra, Kunj Bihari; Tiwari, Vinod Kumar; Bhattacharya, Subrato; RSC Adv. 4 (2014) 39790–; doi:10.1039/C4RA05290K

data_7235704
_publ_section_title
;
 Synthesis, structure, and catalytic activities of new Cu(i)
 thiocarboxylate complexes
;
_journal_issue                   75
_journal_name_full               'RSC Adv.'
_journal_page_first              39790
_journal_paper_doi               10.1039/C4RA05290K
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C68 H51 Cu4 N8 O4 S4'
_chemical_formula_weight         1426.65
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.629(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.729(3)
_cell_length_b                   18.1887(13)
_cell_length_c                   17.000(2)
_cell_measurement_reflns_used    1693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0655
_cell_measurement_theta_min      3.0239
_cell_volume                     6172.6(13)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.2975
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11398
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      0.792
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2469
_reflns_number_gt                4000
_reflns_number_total             5450
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra05290k3.cif
_cod_data_source_block           cu(1)bip
_cod_original_cell_volume        6172.8(13)
_cod_original_sg_symbol_H-M      C1c1
_cod_database_code               7235704