Syntheses and structural studies of heterobimetallic thiocarboxylate complexes containing zinc and copper
Suryabhan Singh; Jyotsna Chaturvedi; A.S. Aditya; N. Rajasekhar Reddy; Subrato Bhattacharya; Inorganica Chimica Acta 396 (2013) 6–9; doi:10.1016/j.ica.2012.11.022

data_1512968
_publ_section_title
;
 Syntheses and structural studies of heterobimetallic thiocarboxylate
 complexes containing zinc and copper
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              6
_journal_page_last               9
_journal_paper_doi               10.1016/j.ica.2012.11.022
_journal_volume                  396
_journal_year                    2013
_chemical_formula_moiety         'C57 H45 Cu O3 P2 S3 Zn'
_chemical_formula_sum            'C57 H45 Cu O3 P2 S3 Zn'
_chemical_formula_weight         1065.02
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2553(6)
_cell_length_b                   14.0872(4)
_cell_length_c                   29.2874(9)
_cell_measurement_temperature    150(2)
_cell_volume                     5056.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19917
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2270
_exptl_crystal_recrystallization_method 'Chloroform and Diethyl ether'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         11110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+5.5799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                8536
_reflns_number_total             11110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-396-6-9-2.cif
_cod_data_source_block           zn-cu-2
_cod_database_code               1512968