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_4326474
_publ_contact_author_address
'Lab No. 13, Department of Chemistry, Banaras Hindu Univ.,India'
_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 H41 Ag Cd O4 P2 S6'
_chemical_formula_weight         1192.48
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9235(5)
_cell_length_b                   39.2078(18)
_cell_length_c                   18.1192(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9891.4(6)
_computing_cell_refinement       'CrysAlis Pro, Agilent Technologies Ltd.'
_computing_data_collection       'CrysAlis Pro, Agilent Technologies Ltd.'
_computing_data_reduction        'CrysAlis Pro, Agilent Technologies Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Shemdrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Xcalibur Eos, Oxford Diffraction Ltd'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29638
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro, Agilent Technol.Ltd.'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       Block
_exptl_crystal_F_000             4800
_exptl_crystal_recrystallization_method Toluene
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         11475
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+98.9105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                6658
_reflns_number_total             11510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200927w_si_012.cif
_cod_data_source_block           cd-agtta
_cod_original_cell_volume        9891.5(6)
_cod_database_code               4326474