#------------------------------------------------------------------------------
#$Date: 2023-04-04 11:49:13 +0200 (Tue 04 de Apr de 2023) $
#$Revision: 282270 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/14/7131424.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_7131424
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         'C8 H6 Cu N4 O2'
_chemical_formula_sum            'C8 H6 Cu N4 O2'
_chemical_formula_weight         253.71
_chemical_name_common            Cu-ZIF-sql
_chemical_name_systematic        di-(2-formylimidazolate)copper(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_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            4
_cell_length_a                   7.9150(16)
_cell_length_b                   13.333(3)
_cell_length_c                   8.8132(18)
_cell_measurement_reflns_used    3144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     930.1(3)
_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 0.851
_diffrn_measured_fraction_theta_max 0.851
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1589
_diffrn_reflns_point_group_measured_fraction_full 0.789
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        24.305
_diffrn_reflns_theta_max         24.305
_diffrn_reflns_theta_min         3.009
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_recrystallization_method 'a solvothermal reaction'
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.747
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.64(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.2484
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    0.717
_reflns_Friedel_fraction_max     0.717
_reflns_number_gt                564
_reflns_number_total             629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06797h2.cif
_cod_data_source_block           CuZIF-sql
_cod_depositor_comments
'Adding full bibliography for 7131424--7131428.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               7131424
_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   0.881
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_file
;
TITL Cu-ZIF-sql in Aea2 (No. 41)
    CuZIF-sql.res
    created by SHELXL-2018/3 at 23:59:09 on 10-Jan-2022
CELL 0.7 7.915 13.3335 8.8132 90 90 90
ZERR 4 0.0016 0.0027 0.0018 0 0 0
LATT -5
SYMM -X,-Y,+Z
SYMM 0.5+X,0.5-Y,+Z
SYMM 0.5-X,0.5+Y,+Z
SFAC C H Cu N O
DISP C 0.0033 0.0016 11.1819
DISP Cu 0.345 1.2548 4976.3916
DISP H -0 0 0.6234
DISP N 0.0063 0.0031 18.9823
DISP O 0.0112 0.0059 31.3712
UNIT 32 24 4 16 8

L.S. 12 0 0
PLAN  10
BOND
LIST 4
FMAP 2 53
ACTA
SHEL 999 0.85
TWIN -1 0 0 0 -1 0 0 0 -1 2
TEMP -173
SIZE 0.023 0.043 0.058
WGHT    0.200000
BASF   0.63976
FVAR       0.47587
CU1   3    0.500000    0.500000    0.679789    10.50000    0.03836    0.05956 =
         0.02665    0.00000    0.00000   -0.00019
O1    5    0.272917    0.632905    0.611986    11.00000    0.04783    0.06147 =
         0.03827   -0.00781   -0.00520    0.00327
N1    4    0.360405    0.438717    0.515945    11.00000    0.04114    0.05050 =
         0.03624   -0.00285   -0.00049   -0.00380
N2    4    0.162728    0.446410    0.333912    11.00000    0.04217    0.06089 =
         0.03821   -0.00611    0.00065   -0.00018
C1    1    0.236121    0.495176    0.449182    11.00000    0.03059    0.07038 =
         0.02669    0.00685    0.00178    0.00153
C2    1    0.195827    0.593536    0.503489    11.00000    0.04604    0.05891 =
         0.03788    0.00367   -0.00298    0.00556
AFIX  43
H2    2    0.107672    0.630034    0.455508    11.00000   -1.20000
AFIX   0
C3    1    0.367400    0.354711    0.435093    11.00000    0.04087    0.06959 =
         0.04067    0.00510   -0.00147    0.00358
AFIX  43
H3    2    0.444075    0.301107    0.452431    11.00000   -1.20000
AFIX   0
C4    1    0.245940    0.356960    0.321498    11.00000    0.04809    0.06132 =
         0.04139   -0.00646   -0.00289   -0.00140
AFIX  43
H4    2    0.224654    0.305905    0.248780    11.00000   -1.20000
AFIX   0
HKLF 4




REM  Cu-ZIF-sql in Aea2 (No. 41)
REM wR2 = 0.2484, GooF = S = 1.158, Restrained GooF = 1.156 for all data
REM R1 = 0.0763 for 564 Fo > 4sig(Fo) and 0.0823 for all 629 data
REM 70 parameters refined using 1 restraints

END

WGHT      0.1937      0.0000

REM Highest difference peak  1.747,  deepest hole -1.405,  1-sigma level  0.217
Q1    1   0.3728  0.4989  0.6810  11.00000  0.05    1.75
Q2    1   0.4999  0.4338  0.6792  11.00000  0.05    1.51
Q3    1   0.1641  0.5760  0.7595  11.00000  0.05    0.60
Q4    1   0.3409  0.2839  0.2166  11.00000  0.05    0.58
Q5    1   0.0023  0.6381  0.6774  11.00000  0.05    0.58
Q6    1   0.0000  0.5000  0.6768  10.50000  0.05    0.57
Q7    1   0.3662  0.6435  0.6199  11.00000  0.05    0.57
Q8    1   0.1580  0.2170  0.2176  11.00000  0.05    0.56
Q9    1   0.1751  0.4991  0.3301  11.00000  0.05    0.55
Q10   1   0.0043  0.2812  0.1826  11.00000  0.05    0.53
;
_shelx_res_checksum              25112
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'
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 . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0384(16) 0.0596(16) 0.027(2) 0.000 0.000 -0.0002(6)
O1 0.048(4) 0.061(5) 0.038(7) -0.008(4) -0.005(5) 0.003(3)
N1 0.041(5) 0.050(5) 0.036(6) -0.003(5) 0.000(5) -0.004(3)
N2 0.042(4) 0.061(7) 0.038(7) -0.006(5) 0.001(5) 0.000(4)
C1 0.031(11) 0.070(9) 0.03(2) 0.007(5) 0.002(11) 0.002(4)
C2 0.046(6) 0.059(6) 0.038(7) 0.004(6) -0.003(7) 0.006(5)
C3 0.041(6) 0.070(8) 0.041(8) 0.005(6) -0.001(5) 0.004(5)
C4 0.048(7) 0.061(7) 0.041(10) -0.006(7) -0.003(7) -0.001(5)
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'
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) . . ?
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) . ?
