#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:33:09 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703161.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_7703161
loop_
_publ_author_name
'Ye, Yu'
'Du, Jianfeng'
'Sun, Libo'
'Liu, Yuchuan'
'Wang, Shun'
'Song, Xiaowei'
'Liang, Zhiqiang'
_publ_section_title
;
 Two zinc metal-organic framework isomers based on pyrazine
 tetracarboxylic acid and dipyridinylbenzene for adsorption and separation
 of CO₂ and light hydrocarbons.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1135
_journal_page_last               1142
_journal_paper_doi               10.1039/c9dt04305e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C13.5 H N O2 Zn0.5'
_chemical_formula_weight         241.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-06-02 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6989(3)
_cell_length_b                   15.3730(4)
_cell_length_c                   18.3406(6)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      0.7452
_cell_measurement_theta_min      0.6601
_cell_volume                     3298.51(16)
_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 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18840
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0491
_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)+(0.1160P)²+0.6933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2790
_reflns_number_total             3297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04305e2.cif
_cod_data_source_block           pp
_cod_depositor_comments
'Adding full bibliography for 7703160--7703161.cif.'
_cod_original_formula_sum        'C13.50 H N O2 Zn0.50'
_cod_database_code               7703161
_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           2014-3
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z'
'-x-1/2, y, 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
Zn1 Zn 0.2500 0.0000 0.07510(3) 0.0212(2) Uani 1 4 d S T P
Zn2 Zn 0.2500 0.0000 0.23464(3) 0.0215(2) Uani 1 4 d S T P
O1 O 0.3692(2) 0.09236(16) 0.09583(13) 0.0636(8) Uani 1 1 d . . .
O2 O 0.3691(2) 0.09227(16) 0.21512(13) 0.0594(7) Uani 1 1 d . . .
N1 N 0.2500 0.0000 0.3455(2) 0.0334(11) Uani 1 4 d S T P
N2 N 0.2500 0.0000 -0.0343(2) 0.0244(9) Uani 1 4 d S T P
N3 N 0.6320(3) 0.5000 0.1602(2) 0.0457(10) Uani 1 2 d S T P
C1 C 0.4000(2) 0.12191(17) 0.15521(14) 0.0315(6) Uani 1 1 d . . .
C2 C 0.4781(3) 0.19885(17) 0.15663(13) 0.0332(6) Uani 1 1 d . . .
C3 C 0.3470(3) 0.0000 -0.0731(2) 0.0383(10) Uani 1 2 d S T P
H3 H 0.4160 0.0000 -0.0479 0.046 Uiso 1 2 calc R U P
C4 C 0.3505(4) 0.0000 -0.1479(2) 0.0404(10) Uani 1 2 d S T P
H4 H 0.4204 0.0000 -0.1720 0.049 Uiso 1 2 calc R U P
C5 C 0.2500 0.0000 -0.1872(3) 0.0294(11) Uani 1 4 d S T P
C6 C 0.2500 0.0000 -0.2687(3) 0.0429(15) Uani 1 4 d S TU P
C7 C 0.3450(6) 0.0000 -0.3067(3) 0.156(4) Uani 1 2 d S TU P
C8 C 0.3380(6) -0.0334(8) -0.3833(3) 0.192(6) Uani 1 1 d . U .
C9 C 0.2500 0.0000 -0.4209(3) 0.059(2) Uani 1 4 d S TU P
C10 C 0.3242(7) 0.0481(5) 0.3840(4) 0.176(4) Uani 1 1 d . . .
C11 C 0.3265(7) 0.0476(5) 0.4595(3) 0.173(4) Uani 1 1 d . . .
C12 C 0.2500 0.0000 0.4988(4) 0.0510(16) Uani 1 4 d S T P
C13 C 0.6199(2) 0.34448(17) 0.15878(14) 0.0360(7) Uani 1 1 d . . .
C14 C 0.6902(2) 0.42507(17) 0.15991(14) 0.0356(7) Uani 1 1 d . . .
C15A C 0.5572(6) 0.2147(4) 0.1005(4) 0.0429(15) Uani 0.5 1 d . . P
C16A C 0.5550(6) 0.2118(4) 0.2113(4) 0.0467(16) Uani 0.5 1 d . . P
C17A C 0.6288(6) 0.2870(4) 0.1046(4) 0.0449(15) Uani 0.5 1 d . . P
C18A C 0.6271(6) 0.2833(4) 0.2097(4) 0.0470(16) Uani 0.5 1 d . . P
C15B C 0.4710(6) 0.2600(4) 0.0986(4) 0.0469(16) Uani 0.5 1 d . . P
C16B C 0.4766(7) 0.2548(4) 0.2165(4) 0.0514(17) Uani 0.5 1 d . . P
C17B C 0.5400(6) 0.3323(4) 0.0993(4) 0.0478(16) Uani 0.5 1 d . . P
C18B C 0.5442(6) 0.3285(4) 0.2181(4) 0.0505(17) Uani 0.5 1 d . . 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
N2 Zn1 O1 100.82(7) . 2
N2 Zn1 O1 100.82(7) . 8_655
O1 Zn1 O1 88.98(18) 2 8_655
N2 Zn1 O1 100.82(7) . 7
O1 Zn1 O1 86.98(18) 2 7
O1 Zn1 O1 158.36(14) 8_655 7
N2 Zn1 O1 100.82(7) . .
O1 Zn1 O1 158.36(14) 2 .
O1 Zn1 O1 86.98(18) 8_655 .
O1 Zn1 O1 88.98(18) 7 .
N2 Zn1 Zn2 180.0 . .
O1 Zn1 Zn2 79.18(7) 2 .
O1 Zn1 Zn2 79.18(7) 8_655 .
O1 Zn1 Zn2 79.18(7) 7 .
O1 Zn1 Zn2 79.18(7) . .
O2 Zn2 O2 159.59(14) . 2
O2 Zn2 O2 87.19(17) . 8_655
O2 Zn2 O2 89.21(17) 2 8_655
O2 Zn2 O2 89.21(17) . 7
O2 Zn2 O2 87.19(17) 2 7
O2 Zn2 O2 159.59(14) 8_655 7
O2 Zn2 N1 100.21(7) . .
O2 Zn2 N1 100.21(7) 2 .
O2 Zn2 N1 100.21(7) 8_655 .
O2 Zn2 N1 100.21(7) 7 .
O2 Zn2 Zn1 79.79(7) . .
O2 Zn2 Zn1 79.79(7) 2 .
O2 Zn2 Zn1 79.79(7) 8_655 .
O2 Zn2 Zn1 79.79(7) 7 .
N1 Zn2 Zn1 180.0 . .
C1 O1 Zn1 128.7(2) . .
C1 O2 Zn2 127.9(2) . .
C10 N1 C10 116.5(7) . 2
C10 N1 C10 67.0(7) . 7
C10 N1 C10 80.6(7) 2 7
C10 N1 C10 80.6(7) . 8_655
C10 N1 C10 67.0(7) 2 8_655
C10 N1 C10 116.5(7) 7 8_655
C10 N1 Zn2 121.8(4) . .
C10 N1 Zn2 121.8(4) 2 .
C10 N1 Zn2 121.8(4) 7 .
C10 N1 Zn2 121.8(4) 8_655 .
C3 N2 C3 115.9(5) 2 .
C3 N2 Zn1 122.0(2) 2 .
C3 N2 Zn1 122.0(2) . .
C14 N3 C14 118.9(4) . 7_565
O1 C1 O2 124.1(3) . .
O1 C1 C2 119.0(2) . .
O2 C1 C2 116.9(2) . .
C16A C2 C16B 48.6(4) . .
C16A C2 C15A 94.5(5) . .
C16B C2 C15A 118.5(4) . .
C16A C2 C15B 119.5(4) . .
C16B C2 C15B 100.4(5) . .
C15A C2 C15B 51.4(4) . .
C16A C2 C1 122.2(3) . .
C16B C2 C1 119.6(3) . .
C15A C2 C1 121.8(3) . .
C15B C2 C1 118.3(3) . .
N2 C3 C4 123.7(4) . .
C3 C4 C5 119.9(4) . .
C4 C5 C4 116.9(5) 2 .
C4 C5 C6 121.5(3) 2 .
C4 C5 C6 121.5(3) . .
C7 C6 C7 115.9(7) 2 .
C7 C6 C5 122.1(3) 2 .
C7 C6 C5 122.1(3) . .
C6 C7 C8 116.8(5) . 7
C6 C7 C8 116.8(5) . .
C8 C7 C8 40.1(9) 7 .
C8 C8 C9 67.5(5) 7 .
C8 C8 C7 69.9(5) 7 .
C9 C8 C7 113.1(7) . .
C8 C9 C8 45.0(10) . 7
C8 C9 C8 100.2(8) . 8_655
C8 C9 C8 118.1(7) 7 8_655
C8 C9 C8 118.1(7) . 2
C8 C9 C8 100.2(8) 7 2
C8 C9 C8 45.0(10) 8_655 2
C8 C9 C12 121.0(4) . 1_554
C8 C9 C12 121.0(4) 7 1_554
C8 C9 C12 121.0(4) 8_655 1_554
C8 C9 C12 121.0(4) 2 1_554
N1 C10 C11 122.4(7) . .
N1 C10 C10 56.5(4) . 7
C11 C10 C10 89.6(5) . 7
N1 C10 C10 49.7(4) . 8_655
C11 C10 C10 91.1(5) . 8_655
C10 C10 C10 90.000(2) 7 8_655
N1 C10 C11 88.2(5) . 7
C11 C10 C11 46.4(6) . 7
C10 C10 C11 43.3(3) 7 7
C10 C10 C11 90.8(3) 8_655 7
C12 C11 C10 121.3(7) . .
C12 C11 C11 57.5(4) . 7
C10 C11 C11 90.4(5) . 7
C12 C11 C11 48.9(4) . 8_655
C10 C11 C11 88.9(5) . 8_655
C11 C11 C11 89.997(2) 7 8_655
C12 C11 C10 87.9(5) . 7
C10 C11 C10 47.1(6) . 7
C11 C11 C10 43.3(3) 7 7
C11 C11 C10 89.2(3) 8_655 7
C11 C12 C11 64.9(7) 2 8_655
C11 C12 C11 82.2(7) 2 7
C11 C12 C11 116.1(7) 8_655 7
C11 C12 C11 116.1(7) 2 .
C11 C12 C11 82.2(7) 8_655 .
C11 C12 C11 64.9(7) 7 .
C11 C12 C9 121.9(4) 2 1_556
C11 C12 C9 121.9(4) 8_655 1_556
C11 C12 C9 121.9(4) 7 1_556
C11 C12 C9 121.9(4) . 1_556
C18A C13 C17A 92.9(5) . .
C18A C13 C18B 51.7(4) . .
C17A C13 C18B 120.3(4) . .
C18A C13 C17B 118.6(4) . .
C17A C13 C17B 53.4(4) . .
C18B C13 C17B 98.8(5) . .
C18A C13 C14 123.0(3) . .
C17A C13 C14 121.2(3) . .
C18B C13 C14 118.4(3) . .
C17B C13 C14 118.3(3) . .
N3 C14 C14 120.55(18) . 8_755
N3 C14 C13 115.9(3) . .
C14 C14 C13 123.57(15) 8_755 .
C15B C15A C17A 92.4(5) . .
C15B C15A C2 65.0(5) . .
C17A C15A C2 119.7(5) . .
C15B C15A C17B 49.0(4) . .
C17A C15A C17B 43.5(4) . .
C2 C15A C17B 96.2(4) . .
C15B C15A C16A 91.8(5) . .
C17A C15A C16A 88.4(4) . .
C2 C15A C16A 41.9(3) . .
C17B C15A C16A 91.8(4) . .
C16B C16A C2 67.2(5) . .
C16B C16A C18A 91.8(6) . .
C2 C16A C18A 120.2(5) . .
C16B C16A C18B 50.0(4) . .
C2 C16A C18B 98.7(5) . .
C18A C16A C18B 41.8(4) . .
C16B C16A C15A 94.7(6) . .
C2 C16A C15A 43.6(3) . .
C18A C16A C15A 87.3(4) . .
C18B C16A C15A 92.8(4) . .
C17B C17A C13 67.9(5) . .
C17B C17A C15A 86.7(5) . .
C13 C17A C15A 121.4(5) . .
C17B C17A C15B 46.4(4) . .
C13 C17A C15B 96.4(4) . .
C15A C17A C15B 40.3(4) . .
C17B C17A C18A 94.8(5) . .
C13 C17A C18A 43.4(3) . .
C15A C17A C18A 91.3(4) . .
C15B C17A C18A 92.4(4) . .
C18B C18A C13 68.3(5) . .
C18B C18A C16A 88.0(6) . .
C13 C18A C16A 122.5(5) . .
C18B C18A C16B 49.5(4) . .
C13 C18A C16B 99.0(5) . .
C16A C18A C16B 38.6(4) . .
C18B C18A C17A 96.9(5) . .
C13 C18A C17A 43.7(3) . .
C16A C18A C17A 92.9(5) . .
C16B C18A C17A 94.9(4) . .
C15A C15B C17B 88.6(5) . .
C15A C15B C2 63.6(4) . .
C17B C15B C2 119.5(5) . .
C15A C15B C17A 47.3(4) . .
C17B C15B C17A 41.4(4) . .
C2 C15B C17A 92.6(4) . .
C16A C16B C18B 91.0(6) . .
C16A C16B C2 64.2(5) . .
C18B C16B C2 121.1(5) . .
C16A C16B C18A 49.6(4) . .
C18B C16B C18A 41.4(4) . .
C2 C16B C18A 94.7(4) . .
C17A C17B C15B 92.2(6) . .
C17A C17B C13 58.7(4) . .
C15B C17B C13 119.4(5) . .
C17A C17B C15A 49.9(4) . .
C15B C17B C15A 42.4(4) . .
C13 C17B C15A 92.7(4) . .
C18A C18B C16B 89.1(6) . .
C18A C18B C13 60.0(4) . .
C16B C18B C13 118.7(5) . .
C18A C18B C16A 50.2(4) . .
C16B C18B C16A 39.0(4) . .
C13 C18B C16A 94.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.007(4) .
Zn1 O1 2.026(2) 2
Zn1 O1 2.026(2) 8_655
Zn1 O1 2.026(2) 7
Zn1 O1 2.026(2) .
Zn1 Zn2 2.9261(8) .
Zn2 O2 2.020(2) .
Zn2 O2 2.020(2) 2
Zn2 O2 2.020(2) 8_655
Zn2 O2 2.020(2) 7
Zn2 N1 2.033(4) .
O1 C1 1.234(3) .
O2 C1 1.243(3) .
N1 C10 1.341(7) .
N1 C10 1.341(7) 2
N1 C10 1.341(7) 7
N1 C10 1.341(7) 8_655
N2 C3 1.339(5) 2
N2 C3 1.339(5) .
N3 C14 1.338(3) .
N3 C14 1.338(3) 7_565
C1 C2 1.495(4) .
C2 C16A 1.362(7) .
C2 C16B 1.395(7) .
C2 C15A 1.406(7) .
C2 C15B 1.423(7) .
C3 C4 1.373(5) .
C4 C5 1.379(5) .
C5 C4 1.379(5) 2
C5 C6 1.495(7) .
C6 C7 1.311(7) 2
C6 C7 1.311(7) .
C7 C8 1.498(10) 7
C7 C8 1.498(10) .
C8 C8 1.03(2) 7
C8 C9 1.342(8) .
C9 C8 1.342(8) 7
C9 C8 1.342(8) 8_655
C9 C8 1.342(8) 2
C9 C12 1.472(9) 1_554
C10 C11 1.386(9) .
C10 C10 1.480(16) 7
C10 C10 1.735(15) 8_655
C10 C11 2.021(9) 7
C11 C12 1.362(7) .
C11 C11 1.463(16) 7
C11 C11 1.790(15) 8_655
C11 C10 2.021(9) 7
C12 C11 1.362(7) 2
C12 C11 1.362(7) 8_655
C12 C11 1.362(7) 7
C12 C9 1.472(9) 1_556
C13 C18A 1.328(7) .
C13 C17A 1.334(7) .
C13 C18B 1.424(7) .
C13 C17B 1.448(7) .
C13 C14 1.487(4) .
C14 C14 1.400(6) 8_755
C15A C15B 1.226(9) .
C15A C17A 1.393(8) .
C15A C17B 1.819(9) .
C15A C16A 2.032(11) .
C16A C16B 1.135(9) .
C16A C18A 1.386(8) .
C16A C18B 1.803(9) .
C17A C17B 1.254(9) .
C17A C15B 1.895(9) .
C17A C18A 1.929(11) .
C18A C18B 1.203(9) .
C18A C16B 1.819(10) .
C15B C17B 1.374(8) .
C16B C18B 1.382(8) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.500 0.480 1441 150 ' '
