Supertetrahedral Layers Based on GaAs or InAs.
Weippert, Valentin; Haffner, Arthur; Stamatopoulos, Alexis; Johrendt, Dirk; Journal of the American Chemical Society 141 (2019) 11245–11252; doi:10.1021/jacs.9b04712

data_4127422
_publ_section_title
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 Supertetrahedral Layers Based on GaAs or InAs.
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_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11245
_journal_page_last               11252
_journal_paper_doi               10.1021/jacs.9b04712
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'As8 Ga6 Sr3'
_chemical_formula_weight         1280.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 108.613(2)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   22.8363(13)
_cell_length_b                   22.8335(13)
_cell_length_c                   26.8169(15)
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.536
_cell_measurement_theta_min      6.411
_cell_volume                     13251.8(13)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            260459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    35.004
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4423
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.135
_exptl_crystal_description       plate
_exptl_crystal_F_000             18048
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.021
_refine_diff_density_max         16.374
_refine_diff_density_min         -5.380
_refine_diff_density_rms         1.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         15797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.1159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1643P)^2^+3351.2009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3198
_refine_ls_wR_factor_ref         0.3773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6978
_reflns_number_total             15797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04712_si_005.cif
_cod_data_source_block           shelx
_cod_database_code               4127422
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.182
_shelx_estimated_absorpt_t_max   0.527
_shelx_res_checksum              8799
_shelx_hkl_checksum              4670