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_7130245
_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 Cl K P20 Si12'
_chemical_formula_weight         1855.07
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
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_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
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_cell_length_c                   15.7315(6)
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_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      3.66
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
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_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'fine focus sealed tube'
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_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    3.165
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00019(2)
_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)'
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_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0104
_refine_ls_R_factor_gt           0.0100
_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^)+(0.0019P)^2^+8.7786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0216
_refine_ls_wR_factor_ref         0.0216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                416
_reflns_number_total             425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02304k2.cif
_cod_data_source_block           Fm-3m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3893.2(4)
_cod_database_code               7130245
_shelx_shelxl_version_number     2018/3
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_shelx_hkl_checksum              68201