The Chemistry of Cadmium-Thiocarboxylate Derivatives: Synthesis, Structural Features, and Application As Single Source Precursors for Ternary Sulfides
Jyotsna Chaturvedi; Suryabhan Singh; Subrato Bhattacharya; Heinrich Nöth; Inorganic Chemistry 50 (2011) 10056–10069; doi:10.1021/ic200927w

data_4326477
_publ_contact_author_address
'Lab No. 13, Departement of chemistry, BHU, Varanasi-221005'
_publ_contact_author_email       s_bhatt@bhu.ac.in
_publ_contact_author_name        'Dr. S. Bhattacharya'
_publ_section_title
;
 The Chemistry of Cadmium-Thiocarboxylate Derivatives: Synthesis,
 Structural Features, and Application As Single Source Precursors for
 Ternary Sulfides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10056
_journal_page_last               10069
_journal_paper_doi               10.1021/ic200927w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C58 H46 Cd2 Cl4 O4 P2 S8'
_chemical_formula_weight         1492.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.529(5)
_cell_angle_beta                 68.282(5)
_cell_angle_gamma                87.580(5)
_cell_formula_units_Z            1
_cell_length_a                   11.016(5)
_cell_length_b                   12.676(5)
_cell_length_c                   12.956(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1588.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.852
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             748
_exptl_crystal_recrystallization_method
'Chloroform and Petroleum ether (60-80)'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         7139
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0784P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                5285
_reflns_number_total             7139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200927w_si_015.cif
_cod_data_source_block           tpp-cd-tta
_cod_database_code               4326477