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_4127421
_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 Eu15 In22'
_chemical_formula_weight         7202.88
_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                 113.473(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   23.703(2)
_cell_length_b                   23.702(2)
_cell_length_c                   22.337(2)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.818
_cell_measurement_theta_min      4.886
_cell_volume                     11510.7(17)
_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 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13073
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_min         2.120
_exptl_absorpt_coefficient_mu    32.208
_exptl_absorpt_correction_T_max  0.332252
_exptl_absorpt_correction_T_min  0.207290
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.235
_exptl_crystal_description       plate
_exptl_crystal_F_000             18474
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.058
_refine_diff_density_max         6.109
_refine_diff_density_min         -4.097
_refine_diff_density_rms         0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         13073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0707P)^2^+1309.8071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10279
_reflns_number_total             13073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04712_si_004.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        11511(2)
_cod_database_code               4127421
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.158
_shelx_estimated_absorpt_t_max   0.257
_shelx_res_checksum              66015
_shelx_hkl_checksum              25695