Quaternary Arsenides ACdGeAs2 (A = K, Rb) Built of Ethane-Like Ge2As6 Units.
Khatun, Mansura; Stoyko, Stanislav S.; Mar, Arthur; Inorganic chemistry 53 (2014) 7756–7762; doi:10.1021/ic5011264

data_4340338
_publ_section_title
;
 Quaternary Arsenides ACdGeAs2 (A = K, Rb) Built of Ethane-Like Ge2As6
 Units.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7756
_journal_page_last               7762
_journal_paper_doi               10.1021/ic5011264
_journal_volume                  53
_journal_year                    2014
_chemical_formula_structural     'K Cd Ge As2'
_chemical_formula_sum            'As2 Cd Ge K'
_chemical_formula_weight         373.93
_chemical_name_common
'potassium cadmium germanium arsenide (1/1/1/2)'
_chemical_name_systematic
'potassium cadmium germanium arsenide (1/1/1/2)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.019(3)
_cell_angle_beta                 75.257(3)
_cell_angle_gamma                73.746(3)
_cell_formula_units_Z            4
_cell_length_a                   8.0040(18)
_cell_length_b                   8.4023(19)
_cell_length_c                   8.703(2)
_cell_measurement_reflns_used    4444
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.99
_cell_measurement_theta_min      2.52
_cell_volume                     522.7(2)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II 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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7236
_diffrn_reflns_theta_full        33.29
_diffrn_reflns_theta_max         33.29
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    22.998
_exptl_absorpt_correction_T_max  0.5474
_exptl_absorpt_correction_T_min  0.1062
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       0.00631(16)
_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   0.996
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0141P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                3249
_reflns_number_total             3808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5011264_si_002.cif
_cod_data_source_block           KCdGeAs2
_cod_depositor_comments
'Adding full bibliography for 4340338--4340339.cif.'
_cod_database_code               4340338