A porous supramolecular ionic solid.
Jackson, Nathan; Vazquez, Irma Rocio; Chen, Ying-Pin; Chen, Yu-Sheng; Gao, Wen-Yang; Chemical communications (Cambridge, England) 57 (2021) 7248–7251; doi:10.1039/d1cc02806e

data_7128551
_publ_section_title
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 A porous supramolecular ionic solid.
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_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7248
_journal_page_last               7251
_journal_paper_doi               10.1039/d1cc02806e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C108 H116 Cu12 N12 O64, 5[C3H7NO]'
_chemical_formula_sum            'C123 H151 Cu12 N17 O69'
_chemical_formula_weight         3734.08
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
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_audit_update_record
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2021-06-22 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.746(3)
_cell_length_b                   20.746(3)
_cell_length_c                   20.746(3)
_cell_measurement_reflns_used    9037
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      18.42
_cell_measurement_theta_min      2.28
_cell_volume                     8929(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Pilatus3 X CdTe 1M'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            177274
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         18.530
_diffrn_reflns_theta_min         1.141
_diffrn_source                   synchrotron
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8873.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0451P)^2^+11.6304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3054
_reflns_number_total             3122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02806e2.cif
_cod_data_source_block           Cu_cage
_cod_depositor_comments          'Adding full bibliography for 7128551.cif.'
_cod_original_cell_volume        8928(4)
_cod_database_code               7128551
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4A
 0.85 with sigma of 0.001
 O4-H4B
 0.85 with sigma of 0.001
 H4A-Cu1
 3 with sigma of 0.01
 H4B-Cu1
 3 with sigma of 0.01
 H4B-H4A
 1.38 with sigma of 0.001
 O4-H4B \\sim O4-H4A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(O1) = Uanis(Cu1)
4. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H1A(0.5) H1B(0.5) H1C(0.5) O4(0.16667)
 H4A(0.16667) H4B(0.16667)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C)
;
_smtbx_masks_special_details
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A solvent mask was calculated and 401 electrons were 
found in a volume of 2915\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
10[(C3H7NO)] per Unit Cell 
which account for 400 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              18282
_shelx_hkl_checksum              60570
_shelx_fab_checksum              76586
_olex2_submission_special_instructions 'No special instructions were received'