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_4127419
_publ_section_title
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 Supertetrahedral Layers Based on GaAs or InAs.
;
_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            'As32 Ga22 Sr15'
_chemical_formula_weight         5245.58
_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                 98.2290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   22.9660(4)
_cell_length_b                   22.9639(3)
_cell_length_c                   19.8929(3)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.623
_cell_measurement_theta_min      4.621
_cell_volume                     10383.3(3)
_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 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            199392
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         2.311
_exptl_absorpt_coefficient_mu    35.032
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.033
_exptl_crystal_description       plate
_exptl_crystal_F_000             13848
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.0000151(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         17301
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+107.7524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10594
_reflns_number_total             17301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04712_si_006.cif
_cod_data_source_block           shelx
_cod_database_code               4127419
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.513
_shelx_res_checksum              77745
_shelx_hkl_checksum              42458