#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:23:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125249.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_7125249
loop_
_publ_author_name
'Zhang, Ling'
'Jiang, Ke'
'Jiang, Mengdie'
'Yue, Dan'
'Wan, Yating'
'Xing, Huabin'
'Yang, Yu'
'Cui, Yuanjing'
'Chen, Banglin'
'Qian, Guodong'
_publ_section_title
;
 A highly stable amino-coordinated MOF for unprecedented block off
 N₂ adsorption and extraordinary CO₂/N₂
 separation.
;
_journal_issue                   93
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13568
_journal_page_last               13571
_journal_paper_doi               10.1039/c6cc07858c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C12 H7 N O4 Zn'
_chemical_formula_weight         294.56
_chemical_name_systematic        ZJU-198
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-21 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.1952(5)
_cell_length_b                   19.7441(16)
_cell_length_c                   20.4254(14)
_cell_measurement_reflns_used    6325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.199
_cell_measurement_theta_min      2.872
_cell_volume                     2901.7(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23793
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.171
_diffrn_reflns_theta_min         1.994
_exptl_absorpt_coefficient_mu    1.696
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       no
_exptl_crystal_F_000             1184
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0893
_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)+(0.0973P)²+15.8809P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1973
_reflns_number_total             2855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc07858c2.cif
_cod_data_source_block           zl_sq
_cod_database_code               7125249
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-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
Zn1 Zn 0.09075(13) 0.18557(4) 0.55698(3) 0.0411(3) Uani 1 1 d . .
O1A O 0.0376(7) 0.1785(3) 0.4616(2) 0.0409(12) Uani 1 1 d . .
O3 O -0.1902(7) 0.2542(3) 0.4618(2) 0.0448(13) Uani 1 1 d . .
O13 O 0.3147(17) -0.1394(4) 0.1693(5) 0.128(4) Uani 1 1 d . .
O18 O 0.2991(14) -0.0956(4) 0.0737(4) 0.103(3) Uani 1 1 d . .
C41 C 0.1346(13) 0.0237(5) 0.1301(4) 0.059(2) Uani 1 1 d . .
H36 H 0.1232 0.0236 0.0841 0.088 Uiso 1 1 d R U
N9 N -0.1110(8) 0.2572(3) 0.1030(3) 0.0411(14) Uani 1 1 d . .
C4 C 0.0060(9) 0.1664(4) 0.3249(3) 0.0323(15) Uani 1 1 d . .
H4 H 0.0741 0.1347 0.3485 0.039 Uiso 1 1 calc R U
C5 C -0.0519(8) 0.2026(4) 0.1454(3) 0.0324(15) Uani 1 1 d . .
C6 C -0.0779(9) 0.2156(4) 0.4318(3) 0.0348(15) Uani 1 1 d . .
C6A C 0.0640(10) 0.0888(4) 0.1588(3) 0.0440(18) Uani 1 1 d . .
C7 C 0.0039(11) 0.1404(4) 0.1182(3) 0.0440(18) Uani 1 1 d . .
H7 H 0.0004 0.1340 0.0731 0.053 Uiso 1 1 calc R U
C8 C 0.2767(16) -0.0914(6) 0.1330(6) 0.076(3) Uani 1 1 d . .
C10 C 0.0629(10) 0.0986(4) 0.2261(3) 0.0420(17) Uani 1 1 d . .
H10 H 0.1017 0.0636 0.2533 0.050 Uiso 1 1 calc R U
C12 C 0.2014(16) -0.0270(5) 0.1622(5) 0.076(3) Uani 1 1 d . .
H12 H 0.2032 -0.0234 0.2076 0.092 Uiso 1 1 calc R U
C13 C 0.0056(9) 0.1590(4) 0.2536(3) 0.0352(15) Uani 1 1 d . .
C15A C -0.0812(9) 0.2138(4) 0.3592(3) 0.0376(16) Uani 1 1 d . .
H15A H -0.1468 0.2471 0.3369 0.045 Uiso 1 1 calc R U
C25 C -0.0496(8) 0.2118(4) 0.2121(3) 0.0306(14) Uani 1 1 d . .
H25 H -0.0849 0.2533 0.2298 0.037 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 0.0061 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
O18 Zn1 O1A 100.6(3) 2 .
O18 Zn1 O3 104.5(3) 2 3_556
O1A Zn1 O3 90.3(2) . 3_556
O18 Zn1 N9 134.0(3) 2 8_566
O1A Zn1 N9 110.4(2) . 8_566
O3 Zn1 N9 108.3(2) 3_556 8_566
C6 O1A Zn1 123.8(4) . .
C6 O3 Zn1 139.6(4) . 3_456
C8 O18 Zn1 106.5(8) . 2_554
C12 C41 C6A 126.3(8) . .
C12 C41 H36 122.4 . .
C6A C41 H36 111.3 . .
C5 N9 Zn1 118.3(4) . 8_565
C15A C4 C13 126.5(6) . .
C15A C4 H4 116.7 . .
C13 C4 H4 116.7 . .
C25 C5 C7 120.2(7) . .
C25 C5 N9 119.8(6) . .
C7 C5 N9 119.9(6) . .
O1A C6 O3 122.3(6) . .
O1A C6 C15A 118.5(6) . .
O3 C6 C15A 119.2(6) . .
C7 C6A C10 119.3(7) . .
C7 C6A C41 120.2(7) . .
C10 C6A C41 120.5(7) . .
C6A C7 C5 119.7(6) . .
C6A C7 H7 120.1 . .
C5 C7 H7 120.1 . .
O18 C8 O13 120.9(11) . .
O18 C8 C12 119.7(11) . .
O13 C8 C12 119.4(10) . .
C13 C10 C6A 121.7(7) . .
C13 C10 H10 119.2 . .
C6A C10 H10 119.2 . .
C41 C12 C8 126.0(10) . .
C41 C12 H12 117.0 . .
C8 C12 H12 117.0 . .
C10 C13 C25 118.7(6) . .
C10 C13 C4 119.4(7) . .
C25 C13 C4 121.9(6) . .
C4 C15A C6 122.6(7) . .
C4 C15A H15A 118.7 . .
C6 C15A H15A 118.7 . .
C5 C25 C13 120.3(7) . .
C5 C25 H25 119.9 . .
C13 C25 H25 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O18 1.975(8) 2
Zn1 O1A 1.990(5) .
Zn1 O3 2.011(5) 3_556
Zn1 N9 2.066(6) 8_566
O1A C6 1.265(8) .
O3 C6 1.269(8) .
O3 Zn1 2.011(5) 3_456
O13 C8 1.232(13) .
O18 C8 1.225(12) .
O18 Zn1 1.975(8) 2_554
C41 C12 1.290(13) .
C41 C6A 1.500(11) .
C41 H36 0.9431 .
N9 C5 1.446(9) .
N9 Zn1 2.066(6) 8_565
C4 C15A 1.326(10) .
C4 C13 1.464(9) .
C4 H4 0.9300 .
C5 C25 1.375(8) .
C5 C7 1.406(10) .
C6 C15A 1.483(8) .
C6A C7 1.384(11) .
C6A C10 1.388(10) .
C7 H7 0.9300 .
C8 C12 1.507(14) .
C10 C13 1.382(10) .
C10 H10 0.9300 .
C12 H12 0.9300 .
C13 C25 1.401(10) .
C15A H15A 0.9300 .
C25 H25 0.9300 .
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
_geom_torsion_site_symmetry_1
Zn1 N9 C5 C25 100.2(6) 8_565
Zn1 N9 C5 C7 -79.5(7) 8_565
Zn1 O1A C6 O3 -10.5(10) .
Zn1 O1A C6 C15A 169.4(5) .
Zn1 O3 C6 O1A -172.4(5) 3_456
Zn1 O3 C6 C15A 7.7(12) 3_456
C12 C41 C6A C7 177.0(10) .
C12 C41 C6A C10 -1.3(14) .
C10 C6A C7 C5 1.9(11) .
C41 C6A C7 C5 -176.3(7) .
C25 C5 C7 C6A -1.0(10) .
N9 C5 C7 C6A 178.6(6) .
Zn1 O18 C8 O13 -2.6(16) 2_554
Zn1 O18 C8 C12 177.5(8) 2_554
C7 C6A C10 C13 -0.9(11) .
C41 C6A C10 C13 177.4(7) .
C6A C41 C12 C8 -178.3(9) .
O18 C8 C12 C41 9.0(19) .
O13 C8 C12 C41 -170.9(12) .
C6A C10 C13 C25 -1.1(11) .
C6A C10 C13 C4 179.6(7) .
C15A C4 C13 C10 -164.0(7) .
C15A C4 C13 C25 16.7(11) .
C13 C4 C15A C6 177.8(7) .
O1A C6 C15A C4 12.9(11) .
O3 C6 C15A C4 -167.2(7) .
C7 C5 C25 C13 -1.0(10) .
N9 C5 C25 C13 179.3(6) .
C10 C13 C25 C5 2.0(10) .
C4 C13 C25 C5 -178.7(6) .
