# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuZIF-sql
_database_code_depnum_ccdc_archive 'CCDC 2150501'
loop_
_audit_author_name
_audit_author_address
'Jaheon Kim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_CuZIF-sql           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.851 Why?  
RESPONSE: This small crystal was obtained by chance and we tried many times
 but couldn't get a larger one. Therefore, inevitably, the collected 
intensities could not have covered the high diffraction angle range.
;
_vrf_PLAT090_CuZIF-sql           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.21 Note  
RESPONSE: The same reason as the response for vrf_PLAT029.
;
_vrf_PLAT341_CuZIF-sql           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.02 Ang.  
RESPONSE: The same reason as the response for vrf_PLAT029.
;
_vrf_PLAT911_CuZIF-sql           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588         58 Report
RESPONSE: The mounted crystal was so small that some weak reflections were
 not measured probably.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        di-(2-formylimidazolate)copper(II)
_chemical_name_common            Cu-ZIF-sql
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H6 Cu N4 O2'
_chemical_formula_sum            'C8 H6 Cu N4 O2'
_chemical_formula_weight         253.71

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'
Cu Cu 0.3450 1.2548 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   7.9150(16)
_cell_length_b                   13.333(3)
_cell_length_c                   8.8132(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     930.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3144
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    2.240
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1589
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         24.305
_diffrn_reflns_theta_full        24.305
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measured_fraction_theta_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.789
_reflns_number_total             629
_reflns_number_gt                564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_max     0.717
_reflns_Friedel_fraction_full    0.717

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.64(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         629
_refine_ls_number_parameters     70
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2484
_refine_ls_wR_factor_gt          0.2348
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.6798(11) 0.0415(12) Uani 1 2 d S T P . .
O1 O 0.2729(10) 0.6329(5) 0.6120(12) 0.049(3) Uani 1 1 d . . . . .
N1 N 0.3604(11) 0.4387(7) 0.5159(17) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.1627(12) 0.4464(8) 0.3339(17) 0.047(3) Uani 1 1 d . . . . .
C1 C 0.236(5) 0.4952(9) 0.449(5) 0.043(7) Uani 1 1 d . . . . .
C2 C 0.1958(15) 0.5935(9) 0.503(2) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.107672 0.630034 0.455508 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3674(14) 0.3547(10) 0.4351(18) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.444075 0.301107 0.452431 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2459(14) 0.3570(9) 0.3215(19) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.224654 0.305905 0.248780 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.993(15) . ?
Cu1 N1 1.993(15) 2_665 ?
Cu1 N2 2.004(15) 7 ?
Cu1 N2 2.004(15) 8_545 ?
O1 C2 1.25(2) . ?
N1 C3 1.329(18) . ?
N1 C1 1.37(4) . ?
N2 C1 1.34(5) . ?
N2 C4 1.367(16) . ?
C1 C2 1.43(3) . ?
C3 C4 1.39(2) . ?

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
N1 Cu1 N1 87.2(9) . 2_665 ?
N1 Cu1 N2 173.5(5) . 7 ?
N1 Cu1 N2 89.3(4) 2_665 7 ?
N1 Cu1 N2 89.3(4) . 8_545 ?
N1 Cu1 N2 173.5(5) 2_665 8_545 ?
N2 Cu1 N2 94.6(9) 7 8_545 ?
C3 N1 C1 105(2) . . ?
C3 N1 Cu1 135.3(8) . . ?
C1 N1 Cu1 118.9(16) . . ?
C1 N2 C4 106.0(16) . . ?
C1 N2 Cu1 128.3(12) . 7_454 ?
C4 N2 Cu1 124.5(12) . 7_454 ?
N1 C1 N2 111.7(16) . . ?
N1 C1 C2 121(4) . . ?
N2 C1 C2 127(3) . . ?
O1 C2 C1 122(2) . . ?
N1 C3 C4 109.9(11) . . ?
N2 C4 C3 107.1(13) . . ?

_refine_diff_density_max         1.747
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.217


_exptl_crystal_recrystallization_method 'a solvothermal reaction'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuZIF-gis-RT
_database_code_depnum_ccdc_archive 'CCDC 2175590'
loop_
_audit_author_name
_audit_author_address
'Jaheon Kim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        di(2-nitroimidazolate)copper(II)
_chemical_name_common            Cu-ZIF-gis
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H4 Cu N6 O4'
_chemical_formula_sum            'C6 H4 Cu N6 O4'
_chemical_formula_weight         287.69

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           109
_space_group_name_H-M_alt        'I 41 m d'
_space_group_name_Hall           'I 4bw -2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'-y, -x+1/2, z+1/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, z+1'
'-y+1/2, -x+1, z+3/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   23.439(3)
_cell_length_b                   23.439(3)
_cell_length_c                   7.7040(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4232.5(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    27517
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.998
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5155
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         27.814
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2741
_reflns_number_gt                2671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+0.7532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2741
_refine_ls_number_parameters     160
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.12874(2) 0.62828(2) 0.42377(7) 0.01610(9) Uani 1 1 d . . . . .
O1 O 0.24056(10) 0.63958(10) 0.2523(2) 0.0419(5) Uani 1 1 d . . . . .
O2 O 0.32668(8) 0.63515(8) 0.3530(2) 0.0328(4) Uani 1 1 d . . . . .
O3 O 0.04625(7) 0.65602(8) 0.6823(3) 0.0359(4) Uani 1 1 d . . . . .
O4 O 0.09286(10) 0.54621(7) 0.6616(3) 0.0470(5) Uani 1 1 d . . . . .
N1 N 0.19686(8) 0.62783(7) 0.5775(2) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.28678(8) 0.62791(7) 0.6811(2) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.27434(9) 0.63492(8) 0.3708(2) 0.0228(4) Uani 1 1 d . . . . .
N4 N 0.04809(8) 0.62220(8) 0.3433(3) 0.0252(4) Uani 1 1 d . . . . .
N5 N 0.000000 0.64905(10) 0.6114(3) 0.0237(5) Uani 1 2 d S T P . .
N6 N 0.14361(8) 0.54805(7) 0.3447(2) 0.0225(3) Uani 1 1 d . . . . .
N7 N 0.10367(12) 0.500000 0.5952(4) 0.0295(5) Uani 1 2 d S T P . .
C1 C 0.25252(14) 0.62931(7) 0.5431(3) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.25019(12) 0.62634(10) 0.8169(3) 0.0266(5) Uani 1 1 d . . . . .
H2 H 0.260504 0.625627 0.933487 0.032 Uiso 1 1 calc R U . . .
C3 C 0.19514(11) 0.62598(10) 0.7541(3) 0.0255(5) Uani 1 1 d . . . . .
H3 H 0.162213 0.624683 0.821338 0.031 Uiso 1 1 calc R U . . .
C4 C 0.000000 0.63162(11) 0.4303(5) 0.0218(6) Uani 1 2 d S T P . .
C5 C 0.02929(9) 0.60544(11) 0.1846(3) 0.0342(5) Uani 1 1 d . . . . .
H5 H 0.052350 0.595564 0.091052 0.041 Uiso 1 1 calc R U . . .
C6 C 0.13030(11) 0.500000 0.4261(5) 0.0213(5) Uani 1 2 d S T P . .
C7 C 0.16706(10) 0.52943(8) 0.1935(3) 0.0287(5) Uani 1 1 d . . . . .
H7 H 0.180827 0.552549 0.104779 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.988(2) . ?
Cu1 N2 1.9919(18) 4_464 ?
Cu1 N4 1.9946(19) . ?
Cu1 N6 2.0072(17) . ?
O1 N3 1.214(3) . ?
O2 N3 1.234(3) . ?
O3 N5 1.225(2) . ?
O4 N7 1.224(2) . ?
N1 C1 1.332(4) . ?
N1 C3 1.362(3) . ?
N2 C1 1.333(3) . ?
N2 C2 1.354(3) . ?
N3 C1 1.428(3) . ?
N4 C4 1.330(3) . ?
N4 C5 1.358(3) . ?
N5 C4 1.453(4) . ?
N6 C6 1.326(3) . ?
N6 C7 1.360(3) . ?
N7 C6 1.445(5) . ?
C2 C3 1.378(4) . ?
C5 C5 1.373(4) 14_444 ?
C7 C7 1.380(4) 5_565 ?

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
N1 Cu1 N2 89.78(7) . 4_464 ?
N1 Cu1 N4 161.08(9) . . ?
N2 Cu1 N4 94.06(7) 4_464 . ?
N1 Cu1 N6 92.09(7) . . ?
N2 Cu1 N6 161.21(7) 4_464 . ?
N4 Cu1 N6 90.19(7) . . ?
C1 N1 C3 103.2(2) . . ?
C1 N1 Cu1 131.92(16) . . ?
C3 N1 Cu1 124.87(19) . . ?
C1 N2 C2 103.63(17) . . ?
C1 N2 Cu1 125.41(18) . 3_655 ?
C2 N2 Cu1 130.96(16) . 3_655 ?
O1 N3 O2 124.4(2) . . ?
O1 N3 C1 118.3(2) . . ?
O2 N3 C1 117.4(2) . . ?
C4 N4 C5 103.1(2) . . ?
C4 N4 Cu1 129.4(2) . . ?
C5 N4 Cu1 127.45(16) . . ?
O3 N5 O3 124.5(3) 14_444 . ?
O3 N5 C4 117.74(14) 14_444 . ?
O3 N5 C4 117.74(14) . . ?
C6 N6 C7 103.15(19) . . ?
C6 N6 Cu1 127.67(18) . . ?
C7 N6 Cu1 129.12(14) . . ?
O4 N7 O4 124.4(3) 5_565 . ?
O4 N7 C6 117.78(15) 5_565 . ?
O4 N7 C6 117.78(15) . . ?
N1 C1 N2 115.5(2) . . ?
N1 C1 N3 122.6(2) . . ?
N2 C1 N3 121.8(3) . . ?
N2 C2 C3 108.8(2) . . ?
N1 C3 C2 108.8(2) . . ?
N4 C4 N4 115.9(3) . 14_444 ?
N4 C4 N5 122.04(17) . . ?
N4 C4 N5 122.04(17) 14_444 . ?
N4 C5 C5 108.93(12) . 14_444 ?
N6 C6 N6 116.2(3) 5_565 . ?
N6 C6 N7 121.87(16) 5_565 . ?
N6 C6 N7 121.87(16) . . ?
N6 C7 C7 108.72(11) . 5_565 ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.049


_exptl_crystal_recrystallization_method 'Solvothermal reactions'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuZIF-gis-100K
_database_code_depnum_ccdc_archive 'CCDC 2217784'
loop_
_audit_author_name
_audit_author_address
'Jaheon Kim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2022-11-06 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Copper(II) 2-nitroimidazolate'
_chemical_name_common            Cu-ZIF-gis
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H4 Cu N6 O4'
_chemical_formula_sum            'C6 H4 Cu N6 O4'
_chemical_formula_weight         287.69

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           109
_space_group_name_H-M_alt        'I 41 m d'
_space_group_name_Hall           'I 4bw -2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'-y, -x+1/2, z+1/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, z+1'
'-y+1/2, -x+1, z+3/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   23.392(3)
_cell_length_b                   23.392(3)
_cell_length_c                   7.6930(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4209.5(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19637
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.009
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5016
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.425
_diffrn_reflns_theta_max         27.779
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2706
_reflns_number_gt                2592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2706
_refine_ls_number_parameters     160
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.12891(2) 0.62809(2) 0.42369(11) 0.01600(15) Uani 1 1 d . . . . .
O1 O 0.23996(10) 0.63956(10) 0.2515(3) 0.0258(5) Uani 1 1 d . . . . .
O2 O 0.32688(9) 0.63495(8) 0.3532(3) 0.0235(5) Uani 1 1 d . . . . .
O3 O 0.04653(7) 0.65604(9) 0.6833(3) 0.0235(4) Uani 1 1 d . . . . .
O4 O 0.09296(10) 0.54649(8) 0.6590(3) 0.0281(5) Uani 1 1 d . . . . .
N1 N 0.19678(12) 0.62752(9) 0.5793(4) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.28692(10) 0.62782(8) 0.6832(3) 0.0184(5) Uani 1 1 d . . . . .
N3 N 0.27449(11) 0.63479(10) 0.3723(3) 0.0186(5) Uani 1 1 d . . . . .
N4 N 0.04833(10) 0.62181(10) 0.3426(4) 0.0204(5) Uani 1 1 d . . . . .
N5 N 0.000000 0.64906(13) 0.6111(5) 0.0195(6) Uani 1 2 d S T P . .
N6 N 0.14449(10) 0.54826(9) 0.3417(3) 0.0188(5) Uani 1 1 d . . . . .
N7 N 0.10387(14) 0.500000 0.5917(5) 0.0214(6) Uani 1 2 d S T P . .
C1 C 0.25285(18) 0.62904(10) 0.5439(4) 0.0162(5) Uani 1 1 d . . . . .
C2 C 0.25028(15) 0.62607(12) 0.8194(4) 0.0201(6) Uani 1 1 d . . . . .
H2 H 0.260892 0.625216 0.938539 0.024 Uiso 1 1 calc R U . . .
C3 C 0.19473(14) 0.62572(11) 0.7565(4) 0.0201(6) Uani 1 1 d . . . . .
H3 H 0.160987 0.624450 0.825086 0.024 Uiso 1 1 calc R U . . .
C4 C 0.000000 0.63126(14) 0.4313(7) 0.0185(7) Uani 1 2 d S T P . .
C5 C 0.02950(11) 0.60481(12) 0.1840(4) 0.0240(6) Uani 1 1 d . . . . .
H5 H 0.053103 0.594569 0.088474 0.029 Uiso 1 1 calc R U . . .
C6 C 0.13105(14) 0.500000 0.4252(7) 0.0184(7) Uani 1 2 d S T P . .
C7 C 0.16844(11) 0.52972(10) 0.1908(4) 0.0216(5) Uani 1 1 d . . . . .
H7 H 0.182769 0.553422 0.100501 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.988(3) . ?
Cu1 N2 1.990(2) 4_464 ?
Cu1 N4 1.991(3) . ?
Cu1 N6 2.004(2) . ?
O1 N3 1.236(3) . ?
O2 N3 1.234(3) . ?
O3 N5 1.233(3) . ?
O4 N7 1.231(3) . ?
N1 C1 1.340(5) . ?
N1 C3 1.365(4) . ?
N2 C1 1.336(4) . ?
N2 C2 1.354(4) . ?
N3 C1 1.420(4) . ?
N4 C4 1.339(4) . ?
N4 C5 1.357(4) . ?
N5 C4 1.444(6) . ?
N6 C6 1.336(3) . ?
N6 C7 1.360(4) . ?
N7 C6 1.430(6) . ?
C2 C3 1.386(4) . ?
C5 C5 1.380(5) 14_444 ?
C7 C7 1.391(5) 5_565 ?

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
N1 Cu1 N2 89.70(9) . 4_464 ?
N1 Cu1 N4 160.75(12) . . ?
N2 Cu1 N4 94.19(9) 4_464 . ?
N1 Cu1 N6 92.17(10) . . ?
N2 Cu1 N6 160.89(10) 4_464 . ?
N4 Cu1 N6 90.28(9) . . ?
C1 N1 C3 103.8(3) . . ?
C1 N1 Cu1 131.2(2) . . ?
C3 N1 Cu1 125.0(3) . . ?
C1 N2 C2 104.1(2) . . ?
C1 N2 Cu1 124.5(2) . 3_655 ?
C2 N2 Cu1 131.4(2) . 3_655 ?
O2 N3 O1 124.0(3) . . ?
O2 N3 C1 117.7(3) . . ?
O1 N3 C1 118.3(3) . . ?
C4 N4 C5 103.4(3) . . ?
C4 N4 Cu1 128.9(3) . . ?
C5 N4 Cu1 127.6(2) . . ?
O3 N5 O3 124.0(4) 14_444 . ?
O3 N5 C4 118.01(18) 14_444 . ?
O3 N5 C4 118.01(18) . . ?
C6 N6 C7 103.7(2) . . ?
C6 N6 Cu1 126.4(2) . . ?
C7 N6 Cu1 129.83(18) . . ?
O4 N7 O4 124.1(4) 5_565 . ?
O4 N7 C6 117.95(19) 5_565 . ?
O4 N7 C6 117.95(19) . . ?
N2 C1 N1 114.9(3) . . ?
N2 C1 N3 122.4(3) . . ?
N1 C1 N3 122.7(3) . . ?
N2 C2 C3 108.9(3) . . ?
N1 C3 C2 108.4(3) . . ?
N4 C4 N4 115.2(4) 14_444 . ?
N4 C4 N5 122.4(2) 14_444 . ?
N4 C4 N5 122.4(2) . . ?
N4 C5 C5 108.94(15) . 14_444 ?
N6 C6 N6 115.3(4) . 5_565 ?
N6 C6 N7 122.3(2) . . ?
N6 C6 N7 122.3(2) 5_565 . ?
N6 C7 C7 108.60(14) . 5_565 ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.089


_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuZIF-gis
_database_code_depnum_ccdc_archive 'CCDC 2150502'
loop_
_audit_author_name
_audit_author_address
'Jaheon Kim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        di-(2-nitroimidazolate)copper(II)
_chemical_name_common            Cu-ZIF-gis
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H4 Cu N6 O4'
_chemical_formula_sum            'C6 H4 Cu N6 O4'
_chemical_formula_weight         287.69

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           109
_space_group_name_H-M_alt        'I 41 m d'
_space_group_name_Hall           'I 4bw -2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'-y, -x+1/2, z+1/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, z+1'
'-y+1/2, -x+1, z+3/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   23.426(3)
_cell_length_b                   23.426(3)
_cell_length_c                   7.7010(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4226.1(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    36970
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.001
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17808
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.712
_diffrn_reflns_theta_max         27.814
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2753
_reflns_number_gt                2570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1123 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2753
_refine_ls_number_parameters     160
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.12882(2) 0.62824(2) 0.42369(14) 0.01711(19) Uani 1 1 d . . . . .
O1 O 0.24061(16) 0.63949(15) 0.2524(4) 0.0372(8) Uani 1 1 d . . . . .
O2 O 0.32695(13) 0.63525(12) 0.3530(4) 0.0318(7) Uani 1 1 d . . . . .
O3 O 0.04629(11) 0.65604(13) 0.6827(4) 0.0332(6) Uani 1 1 d . . . . .
O4 O 0.09271(16) 0.54621(11) 0.6610(4) 0.0419(8) Uani 1 1 d . . . . .
N1 N 0.19685(16) 0.62804(12) 0.5779(5) 0.0207(7) Uani 1 1 d . . . . .
N2 N 0.28658(14) 0.62792(12) 0.6821(4) 0.0209(7) Uani 1 1 d . . . . .
N3 N 0.27419(16) 0.63482(13) 0.3714(4) 0.0220(7) Uani 1 1 d . . . . .
N4 N 0.04810(14) 0.62217(13) 0.3429(5) 0.0254(7) Uani 1 1 d . . . . .
N5 N 0.000000 0.64878(19) 0.6111(6) 0.0241(9) Uani 1 2 d S T P . .
N6 N 0.14389(14) 0.54809(13) 0.3439(5) 0.0229(7) Uani 1 1 d . . . . .
N7 N 0.1035(2) 0.500000 0.5943(7) 0.0295(10) Uani 1 2 d S T P . .
C1 C 0.2527(3) 0.62924(14) 0.5430(5) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.2501(2) 0.62627(17) 0.8175(5) 0.0258(10) Uani 1 1 d . . . . .
H2 H 0.260641 0.625550 0.935276 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1953(2) 0.62581(16) 0.7553(5) 0.0250(9) Uani 1 1 d . . . . .
H3 H 0.162018 0.624229 0.823523 0.030 Uiso 1 1 calc R U . . .
C4 C 0.000000 0.6317(2) 0.4300(9) 0.0221(11) Uani 1 2 d S T P . .
C5 C 0.02945(16) 0.60522(17) 0.1845(6) 0.0319(9) Uani 1 1 d . . . . .
H5 H 0.052802 0.595122 0.090147 0.038 Uiso 1 1 calc R U . . .
C6 C 0.13063(19) 0.500000 0.4250(9) 0.0211(10) Uani 1 2 d S T P . .
C7 C 0.16751(18) 0.52949(14) 0.1928(5) 0.0280(8) Uani 1 1 d . . . . .
H7 H 0.181514 0.552886 0.103212 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.988(4) . ?
Cu1 N4 1.996(4) . ?
Cu1 N2 1.996(3) 4_464 ?
Cu1 N6 2.007(3) . ?
O1 N3 1.213(5) . ?
O2 N3 1.244(4) . ?
O3 N5 1.228(3) . ?
O4 N7 1.225(3) . ?
N1 C1 1.336(7) . ?
N1 C3 1.368(5) . ?
N2 C1 1.333(6) . ?
N2 C2 1.348(5) . ?
N3 C1 1.420(5) . ?
N4 C4 1.330(5) . ?
N4 C5 1.355(6) . ?
N5 C4 1.451(8) . ?
N6 C6 1.325(4) . ?
N6 C7 1.360(5) . ?
N7 C6 1.450(8) . ?
C2 C3 1.372(6) . ?
C5 C5 1.380(7) 14_444 ?
C7 C7 1.382(7) 5_565 ?

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
N1 Cu1 N4 161.06(17) . . ?
N1 Cu1 N2 89.52(12) . 4_464 ?
N4 Cu1 N2 94.09(12) . 4_464 ?
N1 Cu1 N6 92.27(13) . . ?
N4 Cu1 N6 90.26(13) . . ?
N2 Cu1 N6 161.22(13) 4_464 . ?
C1 N1 C3 103.2(4) . . ?
C1 N1 Cu1 131.7(3) . . ?
C3 N1 Cu1 125.1(4) . . ?
C1 N2 C2 104.2(3) . . ?
C1 N2 Cu1 124.7(3) . 3_655 ?
C2 N2 Cu1 131.1(3) . 3_655 ?
O1 N3 O2 123.9(4) . . ?
O1 N3 C1 118.8(4) . . ?
O2 N3 C1 117.3(4) . . ?
C4 N4 C5 103.3(4) . . ?
C4 N4 Cu1 129.3(4) . . ?
C5 N4 Cu1 127.4(3) . . ?
O3 N5 O3 124.0(5) 14_444 . ?
O3 N5 C4 118.0(2) 14_444 . ?
O3 N5 C4 118.0(2) . . ?
C6 N6 C7 103.1(3) . . ?
C6 N6 Cu1 127.6(3) . . ?
C7 N6 Cu1 129.3(3) . . ?
O4 N7 O4 124.3(5) . 5_565 ?
O4 N7 C6 117.9(3) . . ?
O4 N7 C6 117.9(3) 5_565 . ?
N2 C1 N1 114.9(4) . . ?
N2 C1 N3 122.6(5) . . ?
N1 C1 N3 122.4(4) . . ?
N2 C2 C3 108.9(4) . . ?
N1 C3 C2 108.8(4) . . ?
N4 C4 N4 115.8(6) . 14_444 ?
N4 C4 N5 122.1(3) . . ?
N4 C4 N5 122.1(3) 14_444 . ?
N4 C5 C5 108.8(2) . 14_444 ?
N6 C6 N6 116.4(5) 5_565 . ?
N6 C6 N7 121.8(3) 5_565 . ?
N6 C6 N7 121.8(3) . . ?
N6 C7 C7 108.68(19) . 5_565 ?

_refine_diff_density_max         1.259
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.097


_exptl_crystal_recrystallization_method 'a solvothermal reaction'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuZIF-rho_sq
_database_code_depnum_ccdc_archive 'CCDC 2150503'
loop_
_audit_author_name
_audit_author_address
'Jaheon Kim'
;Soongsil University
South Korea
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        di-(2-nitroimidazolate)copper(II)
_chemical_name_common            Cu-ZIF-rho
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H4 Cu N6 O4 [+ solvent]'
_chemical_formula_sum            'C6 H4 Cu N6 O4'
_chemical_formula_weight         287.69

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'

_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 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.
;

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'

_cell_length_a                   28.691(3)
_cell_length_b                   28.691(3)
_cell_length_c                   28.691(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23618(8)
_cell_formula_units_Z            48
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    145581
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_F_000             6864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    1.074
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9772
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.398
_diffrn_reflns_theta_max         27.803
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2799
_reflns_number_gt                2546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+9.2221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2799
_refine_ls_number_parameters     84
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 ?

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 ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.038



_exptl_crystal_recrystallization_method 'a solvothermal reaction'
