#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:32:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053029.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_7053029
loop_
_publ_author_name
'Hong, Xu-Jia'
'Wang, Ming-Fang'
'Jia, Hong-Yang'
'Li, Wei-Xing'
'Li, Jing'
'Liu, Yi-Ting'
'Jin, Hong-Guang'
'Cai, Yue-Peng'
_publ_section_title
;
 Assemblies of several supramolecular networks containing
 quinoline-2,3-dicarboxylic acid
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              933
_journal_paper_doi               10.1039/c3nj40783g
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C22 H12 N2 O8 Zn'
_chemical_formula_sum            'C22 H12 N2 O8 Zn'
_chemical_formula_weight         497.71
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.966(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.693(4)
_cell_length_b                   5.7903(19)
_cell_length_c                   13.581(5)
_cell_measurement_reflns_used    646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.93
_cell_volume                     897.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4341
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.8633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                1054
_reflns_number_total             1609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj40783g.txt
_cod_data_source_block           2011051918_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7053029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 1.0000 0.0000 1.0000 0.0290(3) Uani 1 2 d S
O1 O 0.9150(3) -0.2730(6) 0.9373(2) 0.0245(9) Uani 1 1 d .
O2 O 0.8331(3) -0.4821(6) 0.7856(2) 0.0244(8) Uani 1 1 d .
H2 H 0.8299 -0.5785 0.8284 0.037 Uiso 1 1 calc R
O3 O 0.6846(3) -0.2747(6) 0.5802(2) 0.0229(9) Uani 1 1 d .
O4 O 0.8115(3) -0.4356(7) 0.5286(3) 0.0355(11) Uani 1 1 d .
N1 N 0.9955(3) 0.0278(7) 0.8420(3) 0.0176(10) Uani 1 1 d .
C1 C 0.8858(4) -0.3086(10) 0.8372(4) 0.0206(12) Uani 1 1 d .
C2 C 0.9216(4) -0.1281(9) 0.7775(4) 0.0164(11) Uani 1 1 d .
C3 C 0.8839(4) -0.1405(9) 0.6633(3) 0.0179(11) Uani 1 1 d .
C4 C 0.7914(4) -0.3037(9) 0.5862(4) 0.0204(12) Uani 1 1 d .
C5 C 0.9311(4) 0.0150(10) 0.6184(4) 0.0238(12) Uani 1 1 d .
H5 H 0.9084 0.0114 0.5433 0.029 Uiso 1 1 calc R
C6 C 1.0133(4) 0.1802(10) 0.6829(4) 0.0217(12) Uani 1 1 d .
C7 C 1.0657(4) 0.3427(10) 0.6399(4) 0.0259(13) Uani 1 1 d .
H7 H 1.0479 0.3383 0.5659 0.031 Uiso 1 1 calc R
C8 C 1.1410(4) 0.5036(10) 0.7048(4) 0.0279(12) Uani 1 1 d .
H8 H 1.1753 0.6080 0.6755 0.033 Uiso 1 1 calc R
C9 C 1.1675(4) 0.5134(10) 0.8165(4) 0.0280(13) Uani 1 1 d .
H9 H 1.2174 0.6282 0.8600 0.034 Uiso 1 1 calc R
C10 C 1.1216(4) 0.3583(10) 0.8620(4) 0.0268(13) Uani 1 1 d .
H10 H 1.1423 0.3653 0.9367 0.032 Uiso 1 1 calc R
C11 C 1.0433(4) 0.1876(9) 0.7975(4) 0.0198(11) Uani 1 1 d .
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
O1 Zn1 O1 180.0 3_757 .
O1 Zn1 N1 81.44(14) 3_757 3_757
O1 Zn1 N1 98.56(14) . 3_757
O1 Zn1 N1 98.56(14) 3_757 .
O1 Zn1 N1 81.44(14) . .
N1 Zn1 N1 180.000(1) 3_757 .
O1 Zn1 O3 89.93(13) 3_757 4_656
O1 Zn1 O3 90.07(13) . 4_656
N1 Zn1 O3 85.09(12) 3_757 4_656
N1 Zn1 O3 94.91(12) . 4_656
O1 Zn1 O3 90.07(13) 3_757 2_656
O1 Zn1 O3 89.93(13) . 2_656
N1 Zn1 O3 94.91(12) 3_757 2_656
N1 Zn1 O3 85.09(12) . 2_656
O3 Zn1 O3 180.000(1) 4_656 2_656
C1 O1 Zn1 117.6(3) . .
C1 O2 H2 109.5 . .
C4 O3 Zn1 134.5(3) . 2_646
C2 N1 C11 119.2(4) . .
C2 N1 Zn1 108.3(3) . .
C11 N1 Zn1 132.0(3) . .
O2 C1 O1 125.0(5) . .
O2 C1 C2 118.2(4) . .
O1 C1 C2 116.8(5) . .
N1 C2 C3 124.3(4) . .
N1 C2 C1 114.3(4) . .
C3 C2 C1 121.2(4) . .
C5 C3 C2 117.0(4) . .
C5 C3 C4 117.5(4) . .
C2 C3 C4 125.4(4) . .
O4 C4 O3 122.8(4) . .
O4 C4 C3 121.9(4) . .
O3 C4 C3 115.1(4) . .
C3 C5 C6 121.5(4) . .
C3 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C7 123.3(4) . .
C5 C6 C11 118.1(4) . .
C7 C6 C11 118.6(5) . .
C8 C7 C6 121.0(4) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 120.0(5) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 121.2(5) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 120.6(5) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
N1 C11 C10 121.6(4) . .
N1 C11 C6 119.8(4) . .
C10 C11 C6 118.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.893(3) 3_757
Zn1 O1 1.893(3) .
Zn1 N1 2.128(3) 3_757
Zn1 N1 2.128(3) .
Zn1 O3 2.478(3) 4_656
Zn1 O3 2.478(3) 2_656
O1 C1 1.259(5) .
O2 C1 1.239(6) .
O2 H2 0.8200 .
O3 C4 1.333(6) .
O3 Zn1 2.478(3) 2_646
O4 C4 1.198(6) .
N1 C2 1.320(6) .
N1 C11 1.383(6) .
C1 C2 1.509(7) .
C2 C3 1.411(6) .
C3 C5 1.365(7) .
C3 C4 1.514(7) .
C5 C6 1.404(7) .
C5 H5 0.9300 .
C6 C7 1.417(7) .
C6 C11 1.431(6) .
C7 C8 1.349(7) .
C7 H7 0.9300 .
C8 C9 1.403(7) .
C8 H8 0.9300 .
C9 C10 1.358(7) .
C9 H9 0.9300 .
C10 C11 1.404(7) .
C10 H10 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O3 0.82 1.75 2.569(4) 176.3 2_646
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
O1 Zn1 O1 C1 120(21) 3_757
N1 Zn1 O1 C1 174.4(3) 3_757
N1 Zn1 O1 C1 -5.6(3) .
O3 Zn1 O1 C1 -100.6(3) 4_656
O3 Zn1 O1 C1 79.4(3) 2_656
O1 Zn1 N1 C2 -169.3(3) 3_757
O1 Zn1 N1 C2 10.7(3) .
N1 Zn1 N1 C2 42(4) 3_757
O3 Zn1 N1 C2 100.1(3) 4_656
O3 Zn1 N1 C2 -79.9(3) 2_656
O1 Zn1 N1 C11 2.5(4) 3_757
O1 Zn1 N1 C11 -177.5(4) .
N1 Zn1 N1 C11 -147(4) 3_757
O3 Zn1 N1 C11 -88.1(4) 4_656
O3 Zn1 N1 C11 91.9(4) 2_656
Zn1 O1 C1 O2 177.8(4) .
Zn1 O1 C1 C2 -0.2(5) .
C11 N1 C2 C3 -2.0(7) .
Zn1 N1 C2 C3 171.0(4) .
C11 N1 C2 C1 173.6(4) .
Zn1 N1 C2 C1 -13.4(5) .
O2 C1 C2 N1 -167.9(4) .
O1 C1 C2 N1 10.2(6) .
O2 C1 C2 C3 7.9(7) .
O1 C1 C2 C3 -174.0(4) .
N1 C2 C3 C5 2.5(7) .
C1 C2 C3 C5 -172.8(4) .
N1 C2 C3 C4 -174.3(4) .
C1 C2 C3 C4 10.4(7) .
Zn1 O3 C4 O4 17.3(7) 2_646
Zn1 O3 C4 C3 -168.6(3) 2_646
C5 C3 C4 O4 60.1(7) .
C2 C3 C4 O4 -123.1(5) .
C5 C3 C4 O3 -114.1(5) .
C2 C3 C4 O3 62.7(6) .
C2 C3 C5 C6 -0.1(7) .
C4 C3 C5 C6 176.9(4) .
C3 C5 C6 C7 179.1(5) .
C3 C5 C6 C11 -2.4(7) .
C5 C6 C7 C8 177.5(5) .
C11 C6 C7 C8 -1.0(8) .
C6 C7 C8 C9 -0.7(8) .
C7 C8 C9 C10 2.2(8) .
C8 C9 C10 C11 -1.9(8) .
C2 N1 C11 C10 179.5(4) .
Zn1 N1 C11 C10 8.4(7) .
C2 N1 C11 C6 -0.8(7) .
Zn1 N1 C11 C6 -171.9(3) .
C9 C10 C11 N1 179.9(5) .
C9 C10 C11 C6 0.2(8) .
C5 C6 C11 N1 2.9(7) .
C7 C6 C11 N1 -178.5(4) .
C5 C6 C11 C10 -177.4(5) .
C7 C6 C11 C10 1.2(7) .
