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_4326472
_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            'C51 H38.75 Cd Cu O3 P2 S6'
_chemical_formula_weight         1129.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.538(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.660(5)
_cell_length_b                   17.532(5)
_cell_length_c                   22.631(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5000(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.820
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23480
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66325
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2287
_exptl_crystal_recrystallization_method 'chloroform and toluene'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         11268
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0807
_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^+15.8301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                6558
_reflns_number_total             11268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200927w_si_010.cif
_cod_data_source_block           cd-cutta1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4326472