Synthesis, crystal and band structures, and properties of a new mixed three-dimensional framework metal pnictidehalide semiconductor, (Hg6Sb4)(CdI6).
Zou, Jian-Ping; Li, Yan; Zhang, Zhang-Jing; Guo, Guo-Cong; Liu, Xi; Wang, Ming-Sheng; Cai, Li-Zhen; Lu, Ying-Bing; Huang, Jin-Shun; Inorganic chemistry 46 (2007) 7321–7325; doi:10.1021/ic0624165

data_4338882
_publ_section_title
;
 Synthesis, crystal and band structures, and properties of a new mixed
 three-dimensional framework metal pnictidehalide semiconductor,
 (Hg6Sb4)(CdI6).
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7321
_journal_page_last               7325
_journal_paper_doi               10.1021/ic0624165
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Cd Hg6 I6 Sb4'
_chemical_formula_sum            'Cd Hg6 I6 Sb4'
_chemical_formula_weight         2564.34
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.93
_cell_angle_beta                 90.93
_cell_angle_gamma                90.93
_cell_formula_units_Z            4
_cell_length_a                   13.3818(9)
_cell_length_b                   13.3818(9)
_cell_length_c                   13.3818(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      6.0
_cell_volume                     2395.4(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.1521
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    51.306
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.285
_refine_diff_density_min         -3.512
_refine_diff_density_rms         0.577
_refine_ls_extinction_coef       0.000239(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                734
_reflns_number_total             1399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624165-file001.cif
_cod_data_source_block           h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2395.3(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4338882