#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:49:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180450 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211908.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_7211908
loop_
_publ_author_name
'Jia, Juan'
'Shao, Min'
'Jia, Tiantian'
'Zhu, Shourong'
'Zhao, Yongmei'
'Xing, Feifei'
'Li, Mingxing'
_publ_section_title
;
 Coordination polymers of biphenyl-2,4,2′,4′-tetracarboxylic
 acid---synthesis, structures and adsorption properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1548
_journal_paper_doi               10.1039/b916984a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C31 H20 N3 O9 Zn2'
_chemical_formula_weight         709.24
_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                 94.7020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2087(7)
_cell_length_b                   14.9912(13)
_cell_length_c                   21.9789(19)
_cell_measurement_reflns_used    4895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.30
_cell_volume                     2695.6(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13806
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  0.8369
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²+3.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3924
_reflns_number_total             4748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916984a.txt
_cod_data_source_block           complex_3
_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               7211908
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 0.67436(5) -0.08091(2) -0.135064(17) 0.02372(13) Uani 1 1 d .
Zn2 Zn 0.96638(5) 0.73276(3) 0.257169(18) 0.02700(13) Uani 1 1 d .
C1 C 1.0030(4) 0.5342(2) 0.24285(15) 0.0263(8) Uani 1 1 d .
C2 C 0.9740(4) 0.4539(2) 0.20235(15) 0.0251(7) Uani 1 1 d .
C3 C 1.0687(4) 0.3782(2) 0.21262(15) 0.0265(8) Uani 1 1 d .
H3 H 1.1457 0.3766 0.2461 0.032 Uiso 1 1 calc R
C4 C 1.0522(4) 0.3044(2) 0.17442(15) 0.0245(7) Uani 1 1 d .
C5 C 0.9306(4) 0.3047(2) 0.12557(15) 0.0248(7) Uani 1 1 d .
C6 C 0.8346(4) 0.3807(2) 0.11672(16) 0.0302(8) Uani 1 1 d .
H6 H 0.7520 0.3813 0.0851 0.036 Uiso 1 1 calc R
C7 C 0.8579(4) 0.4551(2) 0.15332(16) 0.0288(8) Uani 1 1 d .
H7 H 0.7953 0.5060 0.1449 0.035 Uiso 1 1 calc R
C8 C 1.1715(4) 0.2288(2) 0.18543(16) 0.0272(8) Uani 1 1 d .
C9 C 0.8970(4) 0.2309(2) 0.08055(15) 0.0250(7) Uani 1 1 d .
C10 C 0.7543(4) 0.1802(2) 0.07942(14) 0.0237(7) Uani 1 1 d .
C11 C 0.6357(5) 0.1884(2) 0.12748(15) 0.0264(8) Uani 1 1 d .
C12 C 0.7194(4) 0.1179(2) 0.03311(15) 0.0274(8) Uani 1 1 d .
H12 H 0.6244 0.0840 0.0328 0.033 Uiso 1 1 calc R
C13 C 0.8240(4) 0.1057(2) -0.01240(15) 0.0281(8) Uani 1 1 d .
C14 C 0.9648(5) 0.1569(3) -0.01168(17) 0.0380(9) Uani 1 1 d .
H14 H 1.0356 0.1497 -0.0423 0.046 Uiso 1 1 calc R
C15 C 1.0005(5) 0.2184(2) 0.03405(17) 0.0350(9) Uani 1 1 d .
H15 H 1.0954 0.2523 0.0339 0.042 Uiso 1 1 calc R
C16 C 0.7841(5) 0.0396(2) -0.06292(17) 0.0332(9) Uani 1 1 d .
C17 C 1.0484(6) 0.9163(3) 0.3185(3) 0.0613(14) Uani 1 1 d .
H17 H 1.0950 0.8828 0.3510 0.074 Uiso 1 1 calc R
C18 C 1.0608(7) 1.0085(4) 0.3207(3) 0.0805(19) Uani 1 1 d .
H18 H 1.1127 1.0367 0.3546 0.097 Uiso 1 1 calc R
C19 C 0.9950(10) 1.0577(4) 0.2718(4) 0.096(3) Uani 1 1 d .
H19 H 1.0037 1.1196 0.2721 0.115 Uiso 1 1 calc R
C20 C 0.9174(8) 1.0154(3) 0.2232(3) 0.0779(19) Uani 1 1 d .
H20 H 0.8731 1.0479 0.1898 0.094 Uiso 1 1 calc R
C21 C 0.9046(6) 0.9225(3) 0.2238(2) 0.0492(12) Uani 1 1 d .
C22 C 0.8176(6) 0.8713(3) 0.1746(2) 0.0463(11) Uani 1 1 d .
C23 C 0.7244(7) 0.9098(4) 0.1260(3) 0.0701(17) Uani 1 1 d .
H23 H 0.7152 0.9716 0.1234 0.084 Uiso 1 1 calc R
C24 C 0.6475(7) 0.8584(5) 0.0826(3) 0.0789(19) Uani 1 1 d .
H24 H 0.5862 0.8842 0.0497 0.095 Uiso 1 1 calc R
C25 C 0.6601(7) 0.7690(4) 0.0873(2) 0.0719(16) Uani 1 1 d .
H25 H 0.6064 0.7325 0.0579 0.086 Uiso 1 1 calc R
C26 C 0.7531(6) 0.7322(3) 0.1359(2) 0.0566(13) Uani 1 1 d .
H26 H 0.7609 0.6704 0.1387 0.068 Uiso 1 1 calc R
C27 C 0.2183(10) 0.1404(6) 0.4509(3) 0.102(2) Uani 1 1 d G
H27 H 0.2181 0.2015 0.4437 0.122 Uiso 1 1 calc R
C28 C 0.3591(15) 0.0927(7) 0.4367(5) 0.161(5) Uani 1 1 d GD
H28 H 0.4492 0.1177 0.4201 0.193 Uiso 1 1 calc R
C29 C 0.3427(12) 0.0023(7) 0.4513(5) 0.176(5) Uani 1 1 d GD
H29 H 0.4288 -0.0345 0.4424 0.211 Uiso 1 1 calc R
C30 C 0.2115(12) -0.0404(6) 0.4781(4) 0.127(3) Uani 1 1 d G
H30 H 0.2142 -0.1004 0.4889 0.153 Uiso 1 1 calc R
C31 C 0.0728(9) 0.0169(5) 0.4874(3) 0.0881(19) Uani 1 1 d G
N1 N 0.9718(4) 0.8745(2) 0.27103(17) 0.0434(9) Uani 1 1 d .
N2 N 0.8321(4) 0.7820(2) 0.17896(15) 0.0410(8) Uani 1 1 d .
N3 N 0.0780(8) 0.1043(4) 0.4749(3) 0.1011(18) Uani 1 1 d G
O1 O 0.9626(3) 0.60807(16) 0.22075(11) 0.0339(6) Uani 1 1 d .
O2 O 1.0659(4) 0.51846(17) 0.29593(11) 0.0400(7) Uani 1 1 d .
O3 O 1.1499(3) 0.16086(15) 0.15285(12) 0.0334(6) Uani 1 1 d .
O4 O 1.2853(3) 0.23878(17) 0.22675(12) 0.0362(6) Uani 1 1 d .
O5 O 0.6919(3) 0.20783(17) 0.18084(11) 0.0344(6) Uani 1 1 d .
O6 O 0.4864(3) 0.17571(17) 0.11204(12) 0.0362(6) Uani 1 1 d .
O7 O 0.6682(3) -0.01478(17) -0.05737(12) 0.0406(7) Uani 1 1 d .
O8 O 0.8603(4) 0.0404(2) -0.10909(13) 0.0593(9) Uani 1 1 d .
O9 O 0.2815(17) 0.2691(7) 0.3545(4) 0.126(4) Uani 0.50 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
O2 Zn1 O3 116.28(11) 4_565 3_755
O2 Zn1 O7 113.02(12) 4_565 .
O3 Zn1 O7 123.76(11) 3_755 .
O2 Zn1 O6 105.49(11) 4_565 3_655
O3 Zn1 O6 97.29(11) 3_755 3_655
O7 Zn1 O6 94.15(11) . 3_655
O2 Zn1 O8 93.57(12) 4_565 .
O3 Zn1 O8 92.68(11) 3_755 .
O7 Zn1 O8 58.58(10) . .
O6 Zn1 O8 151.61(10) 3_655 .
O5 Zn2 O1 96.14(11) 2_655 .
O5 Zn2 O4 125.96(10) 2_655 2_755
O1 Zn2 O4 95.25(11) . 2_755
O5 Zn2 N2 107.33(12) 2_655 .
O1 Zn2 N2 90.61(12) . .
O4 Zn2 N2 125.17(12) 2_755 .
O5 Zn2 N1 95.49(12) 2_655 .
O1 Zn2 N1 164.95(12) . .
O4 Zn2 N1 85.58(12) 2_755 .
N2 Zn2 N1 76.80(14) . .
O1 C1 O2 127.2(3) . .
O1 C1 C2 117.2(3) . .
O2 C1 C2 115.6(3) . .
C7 C2 C3 118.8(3) . .
C7 C2 C1 121.2(3) . .
C3 C2 C1 120.0(3) . .
C2 C3 C4 122.0(3) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C5 119.1(3) . .
C3 C4 C8 118.2(3) . .
C5 C4 C8 122.6(3) . .
C6 C5 C4 118.0(3) . .
C6 C5 C9 116.2(3) . .
C4 C5 C9 125.7(3) . .
C7 C6 C5 122.1(3) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C2 C7 C6 119.9(3) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
O3 C8 O4 125.0(3) . .
O3 C8 C4 117.5(3) . .
O4 C8 C4 117.5(3) . .
C15 C9 C10 118.4(3) . .
C15 C9 C5 119.6(3) . .
C10 C9 C5 121.6(3) . .
C12 C10 C9 120.0(3) . .
C12 C10 C11 117.6(3) . .
C9 C10 C11 122.4(3) . .
O5 C11 O6 124.1(3) . .
O5 C11 C10 117.8(3) . .
O6 C11 C10 118.2(3) . .
C13 C12 C10 120.9(3) . .
C13 C12 H12 119.5 . .
C10 C12 H12 119.5 . .
C12 C13 C14 119.0(3) . .
C12 C13 C16 120.7(3) . .
C14 C13 C16 120.2(3) . .
C15 C14 C13 120.4(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C9 121.2(3) . .
C14 C15 H15 119.4 . .
C9 C15 H15 119.4 . .
O8 C16 O7 121.3(3) . .
O8 C16 C13 120.5(4) . .
O7 C16 C13 118.2(3) . .
N1 C17 C18 121.7(6) . .
N1 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C19 C18 C17 119.0(6) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C20 C19 C18 119.5(5) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 119.4(6) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
N1 C21 C20 120.9(5) . .
N1 C21 C22 115.7(4) . .
C20 C21 C22 123.3(5) . .
N2 C22 C23 120.5(5) . .
N2 C22 C21 115.8(4) . .
C23 C22 C21 123.7(4) . .
C24 C23 C22 120.3(5) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 119.2(5) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C24 C25 C26 119.6(6) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N2 C26 C25 122.2(5) . .
N2 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C28 C27 N3 126.5(8) . .
C28 C27 H27 116.7 . .
N3 C27 H27 116.7 . .
C27 C28 C29 110.0(11) . .
C27 C28 H28 125.0 . .
C29 C28 H28 125.0 . .
C28 C29 C30 128.4(10) . .
C28 C29 H29 115.8 . .
C30 C29 H29 115.8 . .
C31 C30 C29 114.9(8) . .
C31 C30 H30 122.6 . .
C29 C30 H30 122.6 . .
N3 C31 C30 120.7(7) . .
N3 C31 C31 117.4(8) . 3_556
C30 C31 C31 121.8(9) . 3_556
C17 N1 C21 119.4(4) . .
C17 N1 Zn2 125.5(3) . .
C21 N1 Zn2 114.7(3) . .
C26 N2 C22 118.2(4) . .
C26 N2 Zn2 125.3(3) . .
C22 N2 Zn2 116.4(3) . .
C31 N3 C27 119.4(7) . .
C1 O1 Zn2 132.1(2) . .
C1 O2 Zn1 139.7(2) . 4_666
C8 O3 Zn1 123.1(2) . 3_755
C8 O4 Zn2 142.3(2) . 2_745
C11 O5 Zn2 118.1(2) . 2_645
C11 O6 Zn1 132.5(2) . 3_655
C16 O7 Zn1 99.6(2) . .
C16 O8 Zn1 80.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.936(2) 4_565
Zn1 O3 1.940(2) 3_755
Zn1 O7 1.979(2) .
Zn1 O6 2.031(2) 3_655
Zn1 O8 2.412(3) .
Zn2 O5 1.993(3) 2_655
Zn2 O1 2.033(2) .
Zn2 O4 2.042(3) 2_755
Zn2 N2 2.098(3) .
Zn2 N1 2.146(3) .
C1 O1 1.244(4) .
C1 O2 1.259(4) .
C1 C2 1.504(5) .
C2 C7 1.379(5) .
C2 C3 1.384(5) .
C3 C4 1.389(5) .
C3 H3 0.9300 .
C4 C5 1.405(5) .
C4 C8 1.504(5) .
C5 C6 1.389(5) .
C5 C9 1.495(5) .
C6 C7 1.380(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.249(4) .
C8 O4 1.257(4) .
C9 C15 1.394(5) .
C9 C10 1.394(5) .
C10 C12 1.394(5) .
C10 C11 1.499(5) .
C11 O5 1.259(4) .
C11 O6 1.259(4) .
C12 C13 1.383(5) .
C12 H12 0.9300 .
C13 C14 1.387(5) .
C13 C16 1.503(5) .
C14 C15 1.378(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O8 1.235(5) .
C16 O7 1.267(5) .
C17 N1 1.330(6) .
C17 C18 1.386(7) .
C17 H17 0.9300 .
C18 C19 1.377(10) .
C18 H18 0.9300 .
C19 C20 1.355(9) .
C19 H19 0.9300 .
C20 C21 1.397(6) .
C20 H20 0.9300 .
C21 N1 1.344(6) .
C21 C22 1.462(7) .
C22 N2 1.347(5) .
C22 C23 1.389(7) .
C23 C24 1.342(8) .
C23 H23 0.9300 .
C24 C25 1.347(8) .
C24 H24 0.9300 .
C25 C26 1.376(7) .
C25 H25 0.9300 .
C26 N2 1.332(6) .
C26 H26 0.9300 .
C27 C28 1.415(12) .
C27 N3 1.413(9) .
C27 H27 0.9300 .
C28 C29 1.403(2) .
C28 H28 0.9300 .
C29 C30 1.421(11) .
C29 H29 0.9300 .
C30 C31 1.454(10) .
C30 H30 0.9300 .
C31 N3 1.340(8) .
C31 C31 1.449(13) 3_556
O2 Zn1 1.936(2) 4_666
O3 Zn1 1.940(2) 3_755
O4 Zn2 2.042(3) 2_745
O5 Zn2 1.993(3) 2_645
O6 Zn1 2.031(2) 3_655
