#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:49:13 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131428.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131428
loop_
_publ_author_name
'Jung, Cheolwon'
'Choi, Sang Beom'
'Park, Jaewoo'
'Jung, Minji'
'Kim, Jonghoon'
'Oh, Hyunchul'
'Kim, Jaheon'
_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 [+ solvent]'
_chemical_formula_sum            'C6 H4 Cu N6 O4'
_chemical_formula_weight         287.69
_chemical_name_common            Cu-ZIF-rho
_chemical_name_systematic        di-(2-nitroimidazolate)copper(II)
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-07 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            48
_cell_length_a                   28.691(3)
_cell_length_b                   28.691(3)
_cell_length_c                   28.691(3)
_cell_measurement_reflns_used    145581
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     23618(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0127
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9772
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.803
_diffrn_reflns_theta_min         1.398
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             6864
_exptl_crystal_recrystallization_method 'a solvothermal reaction'
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0219
_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/[σ²(Fo²)+(0.0428P)²+9.2221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2546
_reflns_number_total             2799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06797h2.cif
_cod_data_source_block           CuZIF-rho_sq
_cod_depositor_comments
'Adding full bibliography for 7131424--7131428.cif.'
_cod_original_cell_volume        23618(8)
_cod_database_code               7131428
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.89732(2) 0.39732(2) 0.750000 0.02260(7) Uani 1 2 d S T P . .
O1 O 0.88001(3) 0.46212(3) 0.68704(3) 0.03047(17) Uani 1 1 d . . . . .
O2 O 0.93724(3) 0.30376(3) 0.74984(3) 0.0394(2) Uani 1 1 d . . . . .
N1 N 0.90299(3) 0.46068(3) 0.77897(3) 0.02409(17) Uani 1 1 d . . . . .
N2 N 0.88499(4) 0.500000 0.70670(4) 0.0232(2) Uani 1 2 d S T P . .
N3 N 0.87429(3) 0.35468(3) 0.70068(3) 0.02567(18) Uani 1 1 d . . . . .
N4 N 0.92437(4) 0.28773(3) 0.71227(3) 0.0286(3) Uani 1 2 d S T P . .
C1 C 0.89728(5) 0.500000 0.75482(5) 0.0221(3) Uani 1 2 d S T P . .
C2 C 0.91318(4) 0.47587(4) 0.82262(3) 0.0284(2) Uani 1 1 d . . . . .
H2 H 0.919291 0.456577 0.848825 0.034 Uiso 1 1 calc R U . . .
C3 C 0.89147(5) 0.31426(4) 0.68574(4) 0.0236(3) Uani 1 2 d S T P . .
C4 C 0.84268(3) 0.36661(4) 0.66732(4) 0.0300(2) Uani 1 1 d . . . . .
H4 H 0.823793 0.393800 0.667445 0.036 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3450 1.2548 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N3 95.62(5) . 37_546 ?
N3 Cu1 N1 93.23(3) . 37_546 ?
N3 Cu1 N1 151.84(3) 37_546 37_546 ?
N3 Cu1 N1 151.84(3) . . ?
N3 Cu1 N1 93.23(3) 37_546 . ?
N1 Cu1 N1 91.42(5) 37_546 . ?
C1 N1 C2 103.54(8) . . ?
C1 N1 Cu1 122.78(7) . . ?
C2 N1 Cu1 133.68(7) . . ?
O1 N2 O1 123.67(12) 51_565 . ?
O1 N2 C1 118.17(6) 51_565 . ?
O1 N2 C1 118.16(6) . . ?
C3 N3 C4 103.82(9) . . ?
C3 N3 Cu1 130.08(7) . . ?
C4 N3 Cu1 124.61(7) . . ?
O2 N4 O2 124.51(13) 66_566 . ?
O2 N4 C3 117.74(7) 66_566 . ?
O2 N4 C3 117.74(7) . . ?
N1 C1 N1 115.49(12) . 51_565 ?
N1 C1 N2 122.25(6) . . ?
N1 C1 N2 122.25(6) 51_565 . ?
N1 C2 C2 108.72(5) . 51_565 ?
N3 C3 N3 115.11(13) 66_566 . ?
N3 C3 N4 122.41(6) 66_566 . ?
N3 C3 N4 122.41(6) . . ?
N3 C4 C4 108.61(6) . 66_566 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.9838(9) . ?
Cu1 N3 1.9839(9) 37_546 ?
Cu1 N1 2.0054(9) 37_546 ?
Cu1 N1 2.0055(9) . ?
O1 N2 1.2328(9) . ?
O2 N4 1.2286(10) . ?
N1 C1 1.3339(11) . ?
N1 C2 1.3578(13) . ?
N2 C1 1.4251(17) . ?
N3 C3 1.3309(11) . ?
N3 C4 1.3623(13) . ?
N4 C3 1.4318(19) . ?
C2 C2 1.385(2) 51_565 ?
C4 C4 1.377(2) 66_566 ?
