Solvothermal synthesis of a bimetallic thiometallate containing germanium in two oxidation states
Powell, Anthony V.; Mackay, Rosalyn; Journal of Solid State Chemistry 184 (2011) 3144–3149; doi:10.1016/j.jssc.2011.09.032

data_1563095
_publ_section_title
;
 Solvothermal synthesis of a bimetallic thiometallate containing germanium
 in two oxidation states
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3144
_journal_page_last               3149
_journal_paper_doi               10.1016/j.jssc.2011.09.032
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'C6 H24 Ge2 N6 S6 Sb2'
_chemical_formula_sum            'C6 H24 Ge2 N6 S6 Sb2'
_chemical_formula_weight         761.37
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3284(5)
_cell_length_b                   17.4801(6)
_cell_length_c                   18.5447(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4320.6(3)
_computing_cell_refinement       'APEX 2 (Bruker, 2005)'
_computing_data_collection       'APEX 2 (Bruker, 2005)'
_computing_data_reduction        'APEX 2 (Bruker, 2005)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker-Nonius APEX-2 CCD area-detector diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63047
_diffrn_reflns_theta_full        25.942
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         2.196
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.813
_exptl_absorpt_correction_T_max  0.2784
_exptl_absorpt_correction_T_min  0.1964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.65
_refine_diff_density_min         -2.82
_refine_ls_goodness_of_fit_ref   0.9105
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000672
_refine_ls_wR_factor_all         0.0384
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0347
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3280
_reflns_number_total             4424
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            JSSC-2011-184-3144.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               1563095