A Ni(ii) metal–organic framework with helical channels for the capture of iodine via guest exchange induced amorphization
Huang, Jie-Fen; Hu, Hao-Chen; Deng, Shu-Qi; Cai, Song-Liang; Fan, Jun; Zhang, Wei-Guang; Zheng, Sheng-Run; New Journal of Chemistry 46 (2022) 7144–7152; doi:10.1039/D1NJ06140B

data_7061382
_publ_section_title
;
 A Ni(ii) metal--organic framework with helical channels for the capture
 of iodine via guest exchange induced amorphization
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7144
_journal_page_last               7152
_journal_paper_doi               10.1039/D1NJ06140B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C91 H90 N31 Ni2 O4'
_chemical_formula_weight         1799.35
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-03-01 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.7024(11)
_cell_length_b                   22.7024(11)
_cell_length_c                   24.4575(13)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      48.76
_cell_measurement_theta_min      3.70
_cell_volume                     10916.6(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17166
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.983
_diffrn_reflns_theta_min         3.703
_exptl_absorpt_coefficient_mu    1.670
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.821
_exptl_crystal_description       block
_exptl_crystal_F_000             2823
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details
;
 Flack x determined using 3242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8814
_refine_ls_number_restraints     1021
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                7420
_reflns_number_total             8814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj06140b2.cif
_cod_data_source_block           HJFNi
_cod_depositor_comments          'Adding full bibliography for 7061382.cif.'
_cod_original_cell_volume        10916.6(12)
_cod_database_code               7061382
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              5393
_shelx_fab_checksum              87122
_platon_squeeze_special_details
;
A solvent mask was calculated and 558 electrons were 
found in a volume of 5886\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 4[C4H9NO] per Formula Unit 
which account for 576 electrons per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'