#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:49:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180450 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211913.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_7211913
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            'C28 H16 N2 O9 Zn2'
_chemical_formula_weight         655.17
_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                 101.4330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8527(9)
_cell_length_b                   13.6187(14)
_cell_length_c                   19.956(2)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.37
_cell_volume                     2358.2(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12070
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.6787
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0294
_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)+(0.0410P)²+0.6855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                3368
_reflns_number_total             4174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916984a.txt
_cod_data_source_block           complex_6
_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               7211913
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 0.03287(3) 0.01217(2) 0.187012(17) 0.02701(11) Uani 1 1 d .
Zn2 Zn 0.02560(3) 0.00460(2) 0.424280(15) 0.02536(11) Uani 1 1 d .
C1 C 0.2779(4) -0.1039(2) 0.28599(15) 0.0365(7) Uani 1 1 d .
H1 H 0.1993 -0.1399 0.2990 0.044 Uiso 1 1 calc R
C2 C 0.4282(4) -0.1173(2) 0.32181(16) 0.0424(8) Uani 1 1 d .
H2 H 0.4501 -0.1642 0.3562 0.051 Uiso 1 1 calc R
C3 C 0.5431(4) -0.0604(2) 0.30560(16) 0.0425(8) Uani 1 1 d .
H3 H 0.6431 -0.0660 0.3307 0.051 Uiso 1 1 calc R
C4 C 0.5103(3) 0.0065(2) 0.25134(17) 0.0336(7) Uani 1 1 d .
C5 C 0.6229(3) 0.0671(2) 0.22948(18) 0.0432(8) Uani 1 1 d .
H5 H 0.7232 0.0677 0.2547 0.052 Uiso 1 1 calc R
C6 C 0.5873(3) 0.1232(2) 0.17333(19) 0.0429(8) Uani 1 1 d .
H6 H 0.6639 0.1607 0.1599 0.051 Uiso 1 1 calc R
C7 C 0.4336(3) 0.1265(2) 0.13371(17) 0.0365(7) Uani 1 1 d .
C8 C 0.3894(4) 0.1783(2) 0.07237(18) 0.0478(9) Uani 1 1 d .
H8 H 0.4618 0.2150 0.0552 0.057 Uiso 1 1 calc R
C9 C 0.2411(5) 0.1751(2) 0.03796(19) 0.0548(10) Uani 1 1 d .
H9 H 0.2126 0.2070 -0.0039 0.066 Uiso 1 1 calc R
C10 C 0.1311(4) 0.1237(2) 0.06570(17) 0.0472(8) Uani 1 1 d .
H10 H 0.0289 0.1244 0.0427 0.057 Uiso 1 1 calc R
C11 C 0.3176(3) 0.07271(19) 0.15643(14) 0.0279(6) Uani 1 1 d .
C12 C 0.3578(3) 0.01116(18) 0.21572(14) 0.0260(6) Uani 1 1 d .
C13 C 0.0344(3) 0.13426(19) 0.30059(13) 0.0228(6) Uani 1 1 d .
C14 C 0.0195(3) 0.22925(18) 0.33680(13) 0.0216(6) Uani 1 1 d .
C15 C -0.1196(3) 0.27956(18) 0.32005(14) 0.0234(6) Uani 1 1 d .
H15 H -0.1936 0.2592 0.2828 0.028 Uiso 1 1 calc R
C16 C -0.1491(3) 0.35966(18) 0.35831(14) 0.0240(6) Uani 1 1 d .
C17 C -0.0357(3) 0.39182(19) 0.41208(14) 0.0263(6) Uani 1 1 d .
H17 H -0.0552 0.4446 0.4387 0.032 Uiso 1 1 calc R
C18 C 0.1063(3) 0.34564(19) 0.42632(14) 0.0263(6) Uani 1 1 d .
H18 H 0.1834 0.3699 0.4609 0.032 Uiso 1 1 calc R
C19 C 0.1352(3) 0.26322(18) 0.38944(13) 0.0215(6) Uani 1 1 d .
C20 C -0.3002(3) 0.4110(2) 0.34067(15) 0.0282(6) Uani 1 1 d .
C21 C 0.2891(3) 0.21325(18) 0.40725(13) 0.0218(6) Uani 1 1 d .
C22 C 0.3330(3) 0.16697(18) 0.47034(13) 0.0201(5) Uani 1 1 d .
C23 C 0.2212(3) 0.16006(18) 0.51808(13) 0.0231(6) Uani 1 1 d .
C24 C 0.4791(3) 0.12531(19) 0.48841(13) 0.0217(6) Uani 1 1 d .
H24 H 0.5089 0.0961 0.5311 0.026 Uiso 1 1 calc R
C25 C 0.5814(3) 0.12667(18) 0.44360(13) 0.0213(6) Uani 1 1 d .
C26 C 0.5360(3) 0.17210(18) 0.38043(13) 0.0235(6) Uani 1 1 d .
H26 H 0.6025 0.1731 0.3498 0.028 Uiso 1 1 calc R
C27 C 0.3922(3) 0.2159(2) 0.36289(14) 0.0265(6) Uani 1 1 d .
H27 H 0.3643 0.2474 0.3209 0.032 Uiso 1 1 calc R
C28 C 0.7388(3) 0.08113(18) 0.46438(14) 0.0220(6) Uani 1 1 d .
N1 N 0.2425(2) -0.04193(16) 0.23427(11) 0.0259(5) Uani 1 1 d .
N2 N 0.1683(3) 0.07384(17) 0.12366(12) 0.0306(5) Uani 1 1 d .
O1 O 0.0002(2) 0.13423(13) 0.23622(9) 0.0302(4) Uani 1 1 d .
O2 O 0.0765(2) 0.05907(13) 0.33550(9) 0.0278(4) Uani 1 1 d .
O3 O -0.3882(2) 0.39580(14) 0.28405(10) 0.0340(5) Uani 1 1 d .
O4 O -0.3378(2) 0.47167(15) 0.38241(10) 0.0365(5) Uani 1 1 d .
O5 O 0.09331(19) 0.11739(13) 0.49655(9) 0.0282(4) Uani 1 1 d .
O6 O 0.2599(2) 0.19614(14) 0.57603(9) 0.0313(4) Uani 1 1 d .
O7 O 0.78509(19) 0.06702(13) 0.52773(9) 0.0273(4) Uani 1 1 d .
O8 O 0.81004(19) 0.06064(13) 0.41760(9) 0.0260(4) Uani 1 1 d .
O1W O -0.0498(2) -0.11656(14) 0.36144(11) 0.0311(5) Uani 1 1 d .
H1WB H -0.1144 -0.1472 0.3773 0.047 Uiso 1 1 calc R
H1WA H -0.082(4) -0.109(3) 0.3182(19) 0.061(12) Uiso 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 N1 106.37(8) . .
O1 Zn1 O4 111.86(8) . 2_445
N1 Zn1 O4 140.85(9) . 2_445
O1 Zn1 N2 96.92(8) . .
N1 Zn1 N2 81.16(9) . .
O4 Zn1 N2 101.88(8) 2_445 .
O1 Zn1 O3 109.07(7) . 2_445
N1 Zn1 O3 98.21(8) . 2_445
O4 Zn1 O3 61.79(7) 2_445 2_445
N2 Zn1 O3 152.90(8) . 2_445
O1 Zn1 C20 112.65(8) . 2_445
N1 Zn1 C20 123.19(9) . 2_445
O4 Zn1 C20 31.06(8) 2_445 2_445
N2 Zn1 C20 130.49(9) . 2_445
O3 Zn1 C20 30.79(8) 2_445 2_445
O7 Zn2 O8 153.59(7) 3_656 1_455
O7 Zn2 O2 106.37(7) 3_656 .
O8 Zn2 O2 99.87(7) 1_455 .
O7 Zn2 O1W 92.27(8) 3_656 .
O8 Zn2 O1W 94.16(7) 1_455 .
O2 Zn2 O1W 82.33(8) . .
O7 Zn2 O5 86.02(7) 3_656 .
O8 Zn2 O5 84.69(7) 1_455 .
O2 Zn2 O5 104.22(7) . .
O1W Zn2 O5 173.44(7) . .
O7 Zn2 Zn2 77.78(5) 3_656 3_556
O8 Zn2 Zn2 76.47(5) 1_455 3_556
O2 Zn2 Zn2 160.41(5) . 3_556
O1W Zn2 Zn2 116.95(6) . 3_556
O5 Zn2 Zn2 56.51(5) . 3_556
N1 C1 C2 122.6(3) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 118.9(3) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 120.1(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C12 C4 C3 117.0(3) . .
C12 C4 C5 118.8(3) . .
C3 C4 C5 124.2(3) . .
C6 C5 C4 121.5(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 121.3(3) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C8 C7 C11 116.7(3) . .
C8 C7 C6 124.6(3) . .
C11 C7 C6 118.7(3) . .
C9 C8 C7 120.1(3) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 119.7(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N2 C10 C9 122.0(3) . .
N2 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
N2 C11 C7 122.9(3) . .
N2 C11 C12 117.6(2) . .
C7 C11 C12 119.4(3) . .
N1 C12 C4 122.6(3) . .
N1 C12 C11 117.2(2) . .
C4 C12 C11 120.2(2) . .
O2 C13 O1 123.5(2) . .
O2 C13 C14 118.8(2) . .
O1 C13 C14 117.7(2) . .
C15 C14 C19 120.1(2) . .
C15 C14 C13 117.8(2) . .
C19 C14 C13 121.9(2) . .
C16 C15 C14 120.6(2) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 119.2(2) . .
C15 C16 C20 119.9(2) . .
C17 C16 C20 120.9(2) . .
C18 C17 C16 120.3(2) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.8(2) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C14 C19 C18 118.8(2) . .
C14 C19 C21 121.7(2) . .
C18 C19 C21 119.6(2) . .
O3 C20 O4 120.2(2) . .
O3 C20 C16 120.2(2) . .
O4 C20 C16 119.5(3) . .
O3 C20 Zn1 62.99(13) . 2_455
O4 C20 Zn1 57.39(13) . 2_455
C16 C20 Zn1 173.79(19) . 2_455
C27 C21 C22 119.1(2) . .
C27 C21 C19 121.1(2) . .
C22 C21 C19 119.7(2) . .
C21 C22 C24 119.8(2) . .
C21 C22 C23 120.0(2) . .
C24 C22 C23 120.2(2) . .
O6 C23 O5 124.1(2) . .
O6 C23 C22 118.0(2) . .
O5 C23 C22 117.9(2) . .
C25 C24 C22 121.1(2) . .
C25 C24 H24 119.4 . .
C22 C24 H24 119.4 . .
C26 C25 C24 118.7(2) . .
C26 C25 C28 121.2(2) . .
C24 C25 C28 120.1(2) . .
C27 C26 C25 120.4(2) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C21 120.9(2) . .
C26 C27 H27 119.5 . .
C21 C27 H27 119.5 . .
O8 C28 O7 126.7(2) . .
O8 C28 C25 117.4(2) . .
O7 C28 C25 115.9(2) . .
C1 N1 C12 118.5(2) . .
C1 N1 Zn1 130.01(19) . .
C12 N1 Zn1 110.14(18) . .
C10 N2 C11 118.5(3) . .
C10 N2 Zn1 131.5(2) . .
C11 N2 Zn1 109.05(18) . .
C13 O1 Zn1 118.46(17) . .
C13 O2 Zn2 133.15(16) . .
C20 O3 Zn1 86.22(16) . 2_455
C20 O4 Zn1 91.55(17) . 2_455
C23 O5 Zn2 132.68(16) . .
C28 O7 Zn2 128.67(16) . 3_656
C28 O8 Zn2 129.54(17) . 1_655
Zn2 O1W H1WB 109.5 . .
Zn2 O1W H1WA 120(2) . .
H1WB O1W H1WA 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9808(18) .
Zn1 N1 2.045(2) .
Zn1 O4 2.063(2) 2_445
Zn1 N2 2.084(2) .
Zn1 O3 2.1861(18) 2_445
Zn1 C20 2.448(3) 2_445
Zn2 O7 2.0102(17) 3_656
Zn2 O8 2.0349(16) 1_455
Zn2 O2 2.0514(18) .
Zn2 O1W 2.100(2) .
Zn2 O5 2.1110(18) .
Zn2 Zn2 3.1462(7) 3_556
C1 N1 1.322(4) .
C1 C2 1.392(4) .
C1 H1 0.9300 .
C2 C3 1.368(4) .
C2 H2 0.9300 .
C3 C4 1.400(4) .
C3 H3 0.9300 .
C4 C12 1.397(4) .
C4 C5 1.428(4) .
C5 C6 1.342(5) .
C5 H5 0.9300 .
C6 C7 1.433(4) .
C6 H6 0.9300 .
C7 C8 1.400(5) .
C7 C11 1.407(4) .
C8 C9 1.356(5) .
C8 H8 0.9300 .
C9 C10 1.399(5) .
C9 H9 0.9300 .
C10 N2 1.325(4) .
C10 H10 0.9300 .
C11 N2 1.354(3) .
C11 C12 1.436(4) .
C12 N1 1.360(3) .
C13 O2 1.253(3) .
C13 O1 1.260(3) .
C13 C14 1.500(4) .
C14 C15 1.391(3) .
C14 C19 1.393(4) .
C15 C16 1.386(4) .
C15 H15 0.9300 .
C16 C17 1.387(4) .
C16 C20 1.488(3) .
C17 C18 1.384(4) .
C17 H17 0.9300 .
C18 C19 1.393(4) .
C18 H18 0.9300 .
C19 C21 1.501(3) .
C20 O3 1.256(3) .
C20 O4 1.264(3) .
C20 Zn1 2.448(3) 2_455
C21 C27 1.392(3) .
C21 C22 1.393(4) .
C22 C24 1.393(3) .
C22 C23 1.507(3) .
C23 O6 1.241(3) .
C23 O5 1.269(3) .
C24 C25 1.393(3) .
C24 H24 0.9300 .
C25 C26 1.390(4) .
C25 C28 1.506(3) .
C26 C27 1.386(3) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O8 1.258(3) .
C28 O7 1.264(3) .
O3 Zn1 2.1861(18) 2_455
O4 Zn1 2.063(2) 2_455
O7 Zn2 2.0102(17) 3_656
O8 Zn2 2.0349(16) 1_655
O1W H1WB 0.8200 .
O1W H1WA 0.86(4) .
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
O1W H1WA O3 0.86(4) 2.01(4) 2.851(3) 167(3) 2_445
O1W H1WB O5 0.82 2.52 2.935(3) 112.6 3_556
O1W H1WB O6 0.82 1.86 2.667(3) 169.1 3_556
