Leveraging ordered voids in microporous perovskites for intercalation and post-synthetic modification.
Dalton, Connor W.; Gannon, Paige M.; Kaminsky, Werner; Reed, Douglas A.; Chemical science 16 (2024) 1147–1154; doi:10.1039/d4sc04378b

data_1572875
_publ_section_title
;
 Leveraging ordered voids in microporous perovskites for intercalation and
 post-synthetic modification.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1147
_journal_page_last               1154
_journal_paper_doi               10.1039/d4sc04378b
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C6 H18 N2 O3 Si2, Cl4 Cu [+ solvent]'
_chemical_formula_sum            'C6 H18 Cl4 Cu N2 O3 Si2'
_chemical_formula_weight         427.74
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-02-26T16:38:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-05-08 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.2369(6)
_cell_length_b                   20.4352(12)
_cell_length_c                   33.981(2)
_cell_measurement_reflns_used    4183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.3
_cell_measurement_wavelength     0.71073
_cell_volume                     7108.6(7)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.002474
_diffrn_orient_matrix_UB_12      -0.02717
_diffrn_orient_matrix_UB_13      -0.025481
_diffrn_orient_matrix_UB_21      0.015406
_diffrn_orient_matrix_UB_22      -0.01954
_diffrn_orient_matrix_UB_23      0.046603
_diffrn_orient_matrix_UB_31      -0.042599
_diffrn_orient_matrix_UB_32      -0.008645
_diffrn_orient_matrix_UB_33      -0.025254
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3216
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.154
_diffrn_reflns_theta_min         1.198
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+131.0360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.1966
_reflns_Friedel_coverage         0
_reflns_number_gt                1673
_reflns_number_total             1734
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04378b2.cif
_cod_data_source_block           CD_071422_1E
_cod_depositor_comments          'Adding full bibliography for 1572875.cif.'
_cod_original_cell_volume        7108.6(8)
_cod_database_code               1572875
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.828
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              51842
_shelx_hkl_checksum              82806
_shelx_fab_checksum              57913