Structure of Cd12.7(1)Sb10
Zelinska, Oksana Ya.; Bie, Haiying; Mar, Arthur; Chemistry of Materials 19 (2007) 1518–; doi:10.1021/cm0629659

data_4001333
_publ_section_title
;
 Structure of Cd12.7(1)Sb10
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1518
_journal_paper_doi               10.1021/cm0629659
_journal_volume                  19
_journal_year                    2007
_chemical_formula_structural     'Cd12.73 Sb10'
_chemical_formula_sum            'Cd12.73 Sb10'
_chemical_formula_weight         2648.73
_chemical_name_common            'cadmium antimonide (12.7/10)'
_chemical_name_systematic        'cadmium antimonide (12.7/10)'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.0395(14)
_cell_length_b                   13.0395(14)
_cell_length_c                   13.0346(14)
_cell_measurement_reflns_used    4395
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      3.12
_cell_volume                     1919.3(4)
_computing_cell_refinement       'Bruker SAINT 7.06 (Bruker, 2004)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.06'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8162
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.657
_exptl_absorpt_correction_T_max  0.2381
_exptl_absorpt_correction_T_min  0.0574
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.875
_exptl_crystal_density_meas      6.87(2)
_exptl_crystal_density_method    'quartz pycnometer (Kirii et al., 1996)'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0095P)^2^+83.7741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                727
_reflns_number_total             809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm0629659si20061212_080359.cif
_cod_data_source_block           r-3c
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4001333