Layered Compounds BaM2Ge4Ch6 (M = Rh, Ir and Ch = S, Se) with Pyrite-Type Building Blocks and Ge-Ch Heteromolecule-Like Anions.
Lei, Hechang; Yamaura, Jun-Ichi; Guo, Jiangang; Qi, Yanpeng; Toda, Yoshitake; Hosono, Hideo; Inorganic chemistry 53 (2014) 5684–5691; doi:10.1021/ic500437k

data_4338390
_publ_section_title
;
 Layered Compounds BaM2Ge4Ch6 (M = Rh, Ir and Ch = S, Se) with Pyrite-Type
 Building Blocks and Ge-Ch Heteromolecule-Like Anions.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5684
_journal_page_last               5691
_journal_paper_doi               10.1021/ic500437k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Ba Ge4 Rh2 S6'
_chemical_formula_weight         825.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            4
_cell_length_a                   5.95124(11)
_cell_length_b                   5.89412(11)
_cell_length_c                   29.2011(5)
_cell_measurement_reflns_used    12779
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.00
_cell_measurement_theta_min      3.20
_cell_volume                     1024.30(3)
_computing_cell_refinement       'RAPID AUTO 2.40 (Rigaku 2006)'
_computing_data_collection       'R-AXIS RAPID-II (RIGAKU)'
_computing_data_reduction        'RAPID AUTO 2.40 (Rigaku 2006)'
_computing_molecular_graphics    'VESTA3 (Momma, 2013)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Superflip (Palatinus, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            12779
_diffrn_reflns_theta_full        45.00
_diffrn_reflns_theta_max         45.00
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    19.659
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.8977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO 2.40 (Rigaku 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       0.00073(5)
_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   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0206P)^2^+1.6988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                3105
_reflns_number_total             3836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500437k_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4338390.cif.'
_cod_database_code               4338390