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_4127424
_publ_section_title
;
 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 In22 Sr15'
_chemical_formula_weight         6237.78
_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                 98.244(6)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   23.838(5)
_cell_length_b                   23.818(4)
_cell_length_c                   20.763(4)
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.030
_cell_measurement_theta_min      4.434
_cell_volume                     11667(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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            239129
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.428
_exptl_absorpt_coefficient_mu    30.080
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2104
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.327
_exptl_crystal_description       plate
_exptl_crystal_F_000             16224
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.027
_refine_diff_density_max         7.071
_refine_diff_density_min         -3.141
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         17058
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+572.7607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13624
_reflns_number_total             17058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04712_si_007.cif
_cod_data_source_block           shelx
_cod_database_code               4127424
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.166
_shelx_estimated_absorpt_t_max   0.497
_shelx_res_checksum              14161
_shelx_hkl_checksum              64460