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#$Date: 2019-11-17 12:22:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045851.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_7045851
loop_
_publ_author_name
'Liu, Bo'
'Zhou, Hui-Fang'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Functionalization of MOFs via a mixed-ligand strategy: enhanced
 CO₂ uptake by pore surface modification.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5298
_journal_page_last               5303
_journal_paper_doi               10.1039/c8dt00502h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22 H11 N6 O8 Zn2'
_chemical_formula_weight         618.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-02 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.127(9)
_cell_length_b                   34.868(11)
_cell_length_c                   17.705(5)
_cell_measurement_reflns_used    6959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.53
_cell_volume                     17364(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31433
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.479
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.946
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0764
_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)+(0.1111P)²+210.2163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3213
_reflns_number_total             4113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00502h2.cif
_cod_data_source_block           1-NH2
_cod_depositor_comments
'Adding full bibliography for 7045850--7045851.cif.'
_cod_database_code               7045851
_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   0.788
_shelx_estimated_absorpt_t_max   0.821
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
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
C1 C 0.2781(2) 0.60811(17) 0.5651(3) 0.0297(14) Uani 1 1 d . . .
H1 H 0.2622 0.6040 0.6104 0.036 Uiso 1 1 calc R U .
C2 C 0.3243(2) 0.62094(19) 0.5681(3) 0.0329(15) Uani 1 1 d . U .
C3 C 0.3478(3) 0.6269(3) 0.5000 0.038(2) Uani 1 2 d S T P
H3 H 0.3793 0.6350 0.5000 0.045 Uiso 1 2 calc R U P
C4 C 0.3463(2) 0.62947(19) 0.6431(3) 0.0356(16) Uani 1 1 d . . .
C5 C 0.3807(2) 0.65787(19) 0.6501(3) 0.0346(16) Uani 1 1 d . . .
H5 H 0.3913 0.6708 0.6073 0.041 Uiso 1 1 calc R U .
C6 C 0.3994(2) 0.66704(17) 0.7200(3) 0.0278(14) Uani 1 1 d . . .
C7 C 0.3834(2) 0.64790(18) 0.7846(3) 0.0305(14) Uani 1 1 d . . .
H7 H 0.3955 0.6544 0.8318 0.037 Uiso 1 1 calc R U .
C8 C 0.3500(2) 0.61953(18) 0.7781(3) 0.0274(14) Uani 1 1 d . . .
C9 C 0.3317(2) 0.61016(19) 0.7079(3) 0.0305(15) Uani 1 1 d . . .
H9 H 0.3094 0.5906 0.7040 0.037 Uiso 1 1 calc R U .
C10 C 0.3311(2) 0.59884(19) 0.8471(3) 0.0293(14) Uani 1 1 d . . .
C11 C 0.4361(2) 0.69822(17) 0.7275(3) 0.0272(13) Uani 1 1 d . . .
C12 C 0.5000 0.7490(3) 1.0000 0.031(3) Uani 1 4 d S T P
N6 N 0.5000 0.7886(4) 1.0000 0.085(5) Uani 1 4 d S TU P
H6A H 0.5000 0.8009 1.0421 0.102 Uiso 0.5 2 calc R U P
H6B H 0.5000 0.8009 0.9579 0.102 Uiso 0.5 2 calc R U P
C14 C 0.3152(6) 0.5000 1.0247(8) 0.029(4) Uani 0.5 2 d S T P
N7 N 0.2806(6) 0.5000 1.0817(9) 0.042(4) Uani 0.5 2 d S T P
H7A H 0.2509 0.5000 1.0699 0.051 Uiso 0.5 2 calc R U P
H7B H 0.2890 0.5000 1.1284 0.051 Uiso 0.5 2 calc R U P
N5 N 0.3658(4) 0.5177(3) 0.9425(7) 0.044(3) Uani 0.5 1 d . . P
N1 N 0.2546(2) 0.6011(2) 0.5000 0.0259(15) Uani 1 2 d S T P
N2 N 0.5000 0.72792(19) 0.9390(3) 0.0224(14) Uani 1 2 d S TU P
N3 N 0.5000 0.6910(2) 0.9635(4) 0.066(3) Uani 1 2 d S T P
N4 N 0.3334(2) 0.5313(2) 1.0000 0.0290(16) Uani 1 2 d S T P
O1 O 0.44986(16) 0.71401(14) 0.6678(2) 0.0439(13) Uani 1 1 d . . .
O2 O 0.44934(17) 0.70641(14) 0.7922(2) 0.0445(13) Uani 1 1 d . . .
O3 O 0.34397(14) 0.61231(12) 0.9113(2) 0.0296(9) Uani 1 1 d . U .
O4 O 0.30323(15) 0.57181(13) 0.8384(2) 0.0334(10) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.74285(2) 0.83140(4) 0.0143(3) Uani 1 2 d S T P
Zn2 Zn 0.31651(3) 0.58638(3) 1.0000 0.0189(3) Uani 1 2 d S T P
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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 C1 C2 123.7(5) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 117.6(5) . .
C1 C2 C4 119.3(5) . .
C3 C2 C4 123.1(6) . .
C2 C3 C2 120.4(8) . 18_556
C2 C3 H3 119.8 . .
C2 C3 H3 119.8 18_556 .
C5 C4 C9 118.4(5) . .
C5 C4 C2 120.5(5) . .
C9 C4 C2 121.0(5) . .
C6 C5 C4 120.6(5) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 120.0(5) . .
C5 C6 C11 120.4(5) . .
C7 C6 C11 119.6(5) . .
C8 C7 C6 119.8(5) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 120.0(5) . .
C7 C8 C10 121.2(5) . .
C9 C8 C10 118.8(5) . .
C8 C9 C4 121.2(5) . .
C8 C9 H9 119.4 . .
C4 C9 H9 119.4 . .
O4 C10 O3 124.7(5) . .
O4 C10 C8 119.0(5) . .
O3 C10 C8 116.2(5) . .
O2 C11 O1 125.9(5) . .
O2 C11 C6 117.0(5) . .
O1 C11 C6 117.1(5) . .
N2 C12 N2 111.5(11) 18_557 .
N2 C12 N6 124.3(5) 18_557 .
N2 C12 N6 124.3(5) . .
C12 N6 H6A 120.0 . .
C12 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C14 C14 N4 70.1(6) 18_557 19_565
C14 C14 N4 70.1(6) 18_557 .
N4 C14 N4 116.7(13) 19_565 .
C14 C14 N7 136.0(10) 18_557 .
N4 C14 N7 121.5(6) 19_565 .
N4 C14 N7 121.5(6) . .
C14 C14 N5 110.5(7) 18_557 18_557
N4 C14 N5 95.5(11) 19_565 18_557
N4 C14 N5 57.3(7) . 18_557
N7 C14 N5 110.1(12) . 18_557
C14 C14 N5 110.5(7) 18_557 4_567
N4 C14 N5 57.3(7) 19_565 4_567
N4 C14 N5 95.5(11) . 4_567
N7 C14 N5 110.1(12) . 4_567
N5 C14 N5 43.9(8) 18_557 4_567
C14 N7 H7A 120.0 . .
C14 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
N5 N5 N4 109.2(5) 19_565 .
N5 N5 C14 68.1(4) 19_565 18_557
N4 N5 C14 48.3(5) . 18_557
C1 N1 C1 117.0(7) . 18_556
C1 N1 Zn2 121.3(3) . 11_556
C1 N1 Zn2 121.3(3) 18_556 11_556
C12 N2 N3 105.7(7) . .
C12 N2 Zn1 130.5(6) . .
N3 N2 Zn1 123.9(5) . .
N3 N3 N2 108.6(4) 18_557 .
C14 N4 C14 39.9(13) 18_557 .
C14 N4 N5 102.2(9) 18_557 18_557
C14 N4 N5 74.4(9) . 18_557
C14 N4 N5 74.4(9) 18_557 .
C14 N4 N5 102.2(9) . .
N5 N4 N5 89.6(11) 18_557 .
C14 N4 Zn2 136.9(8) 18_557 .
C14 N4 Zn2 136.9(8) . .
N5 N4 Zn2 118.0(5) 18_557 .
N5 N4 Zn2 118.0(5) . .
C11 O1 Zn1 121.7(4) . 21_666
C11 O2 Zn1 132.2(4) . .
C10 O3 Zn2 115.3(4) . .
N2 Zn1 O2 99.50(18) . .
N2 Zn1 O2 99.50(18) . 20_655
O2 Zn1 O2 89.1(3) . 20_655
N2 Zn1 O1 100.71(18) . 21_666
O2 Zn1 O1 159.75(17) . 21_666
O2 Zn1 O1 88.8(2) 20_655 21_666
N2 Zn1 O1 100.71(18) . 8_566
O2 Zn1 O1 88.8(2) . 8_566
O2 Zn1 O1 159.76(17) 20_655 8_566
O1 Zn1 O1 86.3(3) 21_666 8_566
N2 Zn1 Zn1 174.5(2) . 21_666
O2 Zn1 Zn1 76.68(12) . 21_666
O2 Zn1 Zn1 76.68(12) 20_655 21_666
O1 Zn1 Zn1 83.24(12) 21_666 21_666
O1 Zn1 Zn1 83.24(12) 8_566 21_666
O3 Zn2 O3 105.8(2) . 18_557
O3 Zn2 N4 110.55(16) . .
O3 Zn2 N4 110.54(16) 18_557 .
O3 Zn2 N1 105.43(17) . 11_556
O3 Zn2 N1 105.43(17) 18_557 11_556
N4 Zn2 N1 118.3(3) . 11_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.351(6) .
C1 C2 1.376(8) .
C1 H1 0.9300 .
C2 C3 1.389(7) .
C2 C4 1.494(7) .
C3 C2 1.389(7) 18_556
C3 H3 0.9300 .
C4 C5 1.391(8) .
C4 C9 1.392(8) .
C5 C6 1.383(8) .
C5 H5 0.9300 .
C6 C7 1.397(8) .
C6 C11 1.506(8) .
C7 C8 1.370(8) .
C7 H7 0.9300 .
C8 C9 1.384(7) .
C8 C10 1.514(7) .
C9 H9 0.9300 .
C10 O4 1.236(7) .
C10 O3 1.281(7) .
C11 O2 1.237(7) .
C11 O1 1.253(7) .
C12 N2 1.306(9) 18_557
C12 N2 1.306(9) .
C12 N6 1.381(18) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
C14 C14 0.88(3) 18_557
C14 N4 1.283(10) 19_565
C14 N4 1.283(10) .
C14 N7 1.40(2) .
C14 N5 1.655(18) 18_557
C14 N5 1.655(18) 4_567
N7 H7A 0.8600 .
N7 H7B 0.8600 .
N5 N5 1.24(2) 19_565
N5 N4 1.445(12) .
N5 C14 1.655(18) 18_557
N1 C1 1.351(6) 18_556
N1 Zn2 2.064(7) 11_556
N2 N3 1.358(10) .
N2 Zn1 1.975(6) .
N3 N3 1.293(15) 18_557
N4 C14 1.283(10) 18_557
N4 N5 1.445(12) 18_557
N4 Zn2 1.978(7) .
O1 Zn1 2.062(4) 21_666
O2 Zn1 2.032(4) .
O3 Zn2 1.970(4) .
Zn1 O2 2.032(4) 20_655
Zn1 O1 2.062(4) 21_666
Zn1 O1 2.062(4) 8_566
Zn1 Zn1 2.9251(17) 21_666
Zn2 O3 1.970(4) 18_557
Zn2 N1 2.064(7) 11_556
