Semiconducting silicon–phosphorus frameworks for caging exotic polycations
Yox, Philip; Porter, Andrew P.; Dorn, Rick W.; Kyveryga, Victoria; Rossini, Aaron J.; Kovnir, Kirill; Chemical Communications  (2022) –; doi:10.1039/D2CC02304K

data_7130243
_publ_section_title
;
 Semiconducting silicon--phosphorus frameworks for caging exotic
 polycations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02304K
_journal_year                    2022
_chemical_formula_sum            'Ba6 Br Cs P20 Si12'
_chemical_formula_weight         1993.34
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8173(4)
_cell_length_b                   15.8173(4)
_cell_length_c                   15.8173(4)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.58
_cell_volume                     3957.28(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9384
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.137
_diffrn_reflns_theta_min         2.575
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    8.976
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    3.346
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.463
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.000170(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.337
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0133
_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^)+(0.0114P)^2^+22.8832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                431
_reflns_number_total             436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02304k2.cif
_cod_data_source_block           PY997_CsBaSiPBr_a2
_cod_original_cell_volume        3957.3(3)
_cod_database_code               7130243
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14536
_shelx_hkl_checksum              15007