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#$Date: 2019-11-23 08:51:47 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/79/4347969.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_4347969
loop_
_publ_author_name
'Nguyen, Nhung T. T.'
'Lo, Tien N. H.'
'Kim, Jaheon'
'Nguyen, Huong T. D.'
'Le, Toan B.'
'Cordova, Kyle E.'
'Furukawa, Hiroyasu'
_publ_section_title
;
 Mixed-Metal Zeolitic Imidazolate Frameworks and their Selective Capture
 of Wet Carbon Dioxide over Methane.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6201
_journal_page_last               6207
_journal_paper_doi               10.1021/acs.inorgchem.6b00814
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C12 H12 Cu2 N8 Zn'
_chemical_formula_weight         460.75
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9562(4)
_cell_length_b                   10.9562(4)
_cell_length_c                   6.2181(2)
_cell_measurement_reflns_used    4776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.53
_cell_measurement_theta_min      5.71
_cell_volume                     746.41(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4669
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.519
_diffrn_reflns_theta_min         5.711
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.279
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 272 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0061(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0204
_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)+(0.0391P)²+0.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.617
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                723
_reflns_number_total             723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00814_si_003.cif
_cod_data_source_block           ZIF-202
_cod_original_cell_volume        746.41(6)
_cod_database_code               4347969
_shelx_shelxl_version_number     2014/7
_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   0.404
_shelx_estimated_absorpt_t_max   0.505
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+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'
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
Zn1 Zn 0.0000 0.0000 0.5000 0.0066(2) Uani 1 4 d S T P
Cu1 Cu -0.5000 0.0000 0.15930(8) 0.0104(2) Uani 1 2 d S T P
N1 N -0.14497(18) -0.03246(18) 0.3158(3) 0.0095(4) Uani 1 1 d . . .
N2 N -0.33187(18) -0.02605(19) 0.1717(3) 0.0100(5) Uani 1 1 d . . .
C1 C -0.2541(2) 0.0223(2) 0.3150(4) 0.0103(5) Uani 1 1 d . . .
H1 H -0.2745 0.0886 0.4066 0.012 Uiso 1 1 calc R U .
C2 C -0.1526(2) -0.1226(2) 0.1610(5) 0.0103(5) Uani 1 1 d . . .
H2 H -0.0892 -0.1775 0.1222 0.012 Uiso 1 1 calc R U .
C3 C -0.2667(2) -0.1193(2) 0.0735(4) 0.0106(5) Uani 1 1 d . . .
H3 H -0.2965 -0.1719 -0.0360 0.013 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N1 Zn1 N1 109.33(6) 3_556 2
N1 Zn1 N1 109.74(12) 3_556 4_556
N1 Zn1 N1 109.33(6) 2 4_556
N1 Zn1 N1 109.33(6) 3_556 .
N1 Zn1 N1 109.74(12) 2 .
N1 Zn1 N1 109.34(6) 4_556 .
N2 Cu1 N2 175.25(13) . 2_455
C1 N1 C2 105.3(2) . .
C1 N1 Zn1 129.46(17) . .
C2 N1 Zn1 125.24(16) . .
C1 N2 C3 104.84(19) . .
C1 N2 Cu1 126.44(17) . .
C3 N2 Cu1 127.04(17) . .
N1 C1 N2 113.2(2) . .
C3 C2 N1 108.3(2) . .
C2 C3 N2 108.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.990(2) 3_556
Zn1 N1 1.990(2) 2
Zn1 N1 1.990(2) 4_556
Zn1 N1 1.990(2) .
Cu1 N2 1.866(2) .
Cu1 N2 1.866(2) 2_455
N1 C1 1.338(3) .
N1 C2 1.382(3) .
N2 C1 1.341(3) .
N2 C3 1.388(3) .
C2 C3 1.364(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C2 N1 C1 N2 0.2(3)
Zn1 N1 C1 N2 -178.20(16)
C3 N2 C1 N1 0.1(3)
Cu1 N2 C1 N1 166.03(17)
C1 N1 C2 C3 -0.4(3)
Zn1 N1 C2 C3 178.09(17)
N1 C2 C3 N2 0.5(3)
C1 N2 C3 C2 -0.3(3)
Cu1 N2 C3 C2 -166.19(19)
