Porous zeolitic imidazolate frameworks assembled with highly-flattened tetrahedral copper(II) centres and 2-nitroimidazolates.
Jung, Cheolwon; Choi, Sang Beom; Park, Jaewoo; Jung, Minji; Kim, Jonghoon; Oh, Hyunchul; Kim, Jaheon; Chemical communications (Cambridge, England) 59 (2023) 4040–4043; doi:10.1039/d2cc06797h

data_7131426
_publ_section_title
;
 Porous zeolitic imidazolate frameworks assembled with highly-flattened
 tetrahedral copper(II) centres and 2-nitroimidazolates.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4040
_journal_page_last               4043
_journal_paper_doi               10.1039/d2cc06797h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C6 H4 Cu N6 O4'
_chemical_formula_sum            'C6 H4 Cu N6 O4'
_chemical_formula_weight         287.69
_chemical_name_common            Cu-ZIF-gis
_chemical_name_systematic        'Copper(II) 2-nitroimidazolate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           109
_space_group_name_Hall           'I 4bw -2'
_space_group_name_H-M_alt        'I 41 m d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-06 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.392(3)
_cell_length_b                   23.392(3)
_cell_length_c                   7.6930(15)
_cell_measurement_reflns_used    19637
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     4209.5(11)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5016
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.779
_diffrn_reflns_theta_min         2.425
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             2288
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.402
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 1133 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2706
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                2592
_reflns_number_total             2706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06797h2.cif
_cod_data_source_block           CuZIF-gis-100K
_cod_depositor_comments
'Adding full bibliography for 7131424--7131428.cif.'
_cod_original_cell_volume        4209.5(14)
_cod_database_code               7131426
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              45507