#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214260.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_7214260
loop_
_publ_author_name
'Zhang, Xiutang'
'Fan, Liming'
'Zhang, Wei'
'Fan, Weiliu'
'Sun, Liming'
'Zhao, Xian'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of five coordination
 polymers constructed from biphenyl-3,4′,5-tricarboxylic acid and
 (bis)imidazole linkers
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3203
_journal_paper_doi               10.1039/c3ce42565g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C29 H24 N4 O7 Zn'
_chemical_formula_weight         605.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.564(2)
_cell_angle_beta                 107.760(2)
_cell_angle_gamma                99.002(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9151(10)
_cell_length_b                   12.3303(13)
_cell_length_c                   13.3052(14)
_cell_measurement_reflns_used    2587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      3.06
_cell_volume                     1267.3(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6388
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.1325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                3522
_reflns_number_total             4428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42565g.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0098(4) 0.7226(3) 0.5094(3) 0.0283(9) Uani 1 1 d .
C2 C 0.0370(4) 0.7706(3) 0.4234(3) 0.0253(8) Uani 1 1 d .
C3 C 0.1523(4) 0.8806(3) 0.4653(3) 0.0241(8) Uani 1 1 d .
H3 H 0.2073 0.9211 0.5441 0.029 Uiso 1 1 calc R
C4 C 0.1875(4) 0.9318(3) 0.3927(3) 0.0236(8) Uani 1 1 d .
C5 C 0.1058(4) 0.8686(3) 0.2740(3) 0.0285(9) Uani 1 1 d .
H5 H 0.1305 0.8990 0.2236 0.034 Uiso 1 1 calc R
C6 C -0.0134(4) 0.7592(3) 0.2318(3) 0.0277(8) Uani 1 1 d .
C7 C -0.0489(4) 0.7104(3) 0.3057(3) 0.0252(8) Uani 1 1 d .
H7 H -0.1292 0.6383 0.2768 0.030 Uiso 1 1 calc R
C8 C -0.1026(5) 0.6978(3) 0.1043(3) 0.0282(8) Uani 1 1 d .
C9 C 0.3074(4) 1.0516(3) 0.4421(3) 0.0249(8) Uani 1 1 d .
C10 C 0.3134(5) 1.1388(3) 0.5402(3) 0.0313(9) Uani 1 1 d .
H10 H 0.2437 1.1215 0.5761 0.038 Uiso 1 1 calc R
C11 C 0.4222(5) 1.2522(3) 0.5862(3) 0.0325(9) Uani 1 1 d .
H11 H 0.4251 1.3093 0.6528 0.039 Uiso 1 1 calc R
C12 C 0.5251(4) 1.2807(3) 0.5342(3) 0.0251(8) Uani 1 1 d .
C13 C 0.5191(4) 1.1935(3) 0.4340(3) 0.0262(8) Uani 1 1 d .
H13 H 0.5860 1.2119 0.3967 0.031 Uiso 1 1 calc R
C14 C 0.4144(4) 1.0805(3) 0.3906(3) 0.0264(8) Uani 1 1 d .
H14 H 0.4150 1.0224 0.3259 0.032 Uiso 1 1 calc R
C15 C 0.6378(4) 1.4046(3) 0.5819(3) 0.0271(8) Uani 1 1 d .
C16 C 0.2117(4) 0.6039(3) 0.7293(3) 0.0278(7) Uani 1 1 d U
H16 H 0.2413 0.5927 0.6663 0.033 Uiso 1 1 calc R
C17 C 0.3157(4) 0.6307(3) 0.8314(3) 0.0225(6) Uani 1 1 d U
H17 H 0.4284 0.6415 0.8553 0.027 Uiso 1 1 calc R
C18 C 0.0675(5) 0.6171(3) 0.8294(3) 0.0284(8) Uani 1 1 d .
H18 H -0.0190 0.6180 0.8545 0.034 Uiso 1 1 calc R
C19 C 0.2975(5) 0.6797(3) 1.0219(3) 0.0361(10) Uani 1 1 d .
H19A H 0.3703 0.6326 1.0421 0.043 Uiso 1 1 calc R
H19B H 0.2116 0.6679 1.0511 0.043 Uiso 1 1 calc R
C20 C 0.3928(5) 0.8101(3) 1.0759(3) 0.0313(9) Uani 1 1 d .
C21 C 0.5565(5) 0.8448(4) 1.1487(3) 0.0353(10) Uani 1 1 d .
H21 H 0.6058 0.7879 1.1645 0.042 Uiso 1 1 calc R
C22 C 0.6472(5) 0.9637(4) 1.1981(3) 0.0400(9) Uani 1 1 d U
H22 H 0.7561 0.9867 1.2479 0.048 Uiso 1 1 calc R
C23 C 0.5733(5) 1.0485(4) 1.1725(3) 0.0408(9) Uani 1 1 d U
H23 H 0.6346 1.1280 1.2039 0.049 Uiso 1 1 calc R
C24 C 0.4087(5) 1.0155(3) 1.1001(3) 0.0327(9) Uani 1 1 d .
C25 C 0.3195(5) 0.8964(3) 1.0524(3) 0.0311(9) Uani 1 1 d .
H25 H 0.2096 0.8736 1.0043 0.037 Uiso 1 1 calc R
C26 C 0.3287(6) 1.1086(4) 1.0760(4) 0.0409(11) Uani 1 1 d .
H26A H 0.4108 1.1741 1.0813 0.049 Uiso 1 1 calc R
H26B H 0.2466 1.0741 0.9987 0.049 Uiso 1 1 calc R
C27 C 0.1182(4) 1.0836(3) 1.1560(3) 0.0267(8) Uani 1 1 d U
H27 H 0.0623 1.0047 1.1071 0.032 Uiso 1 1 calc R
C28 C 0.0870(5) 1.1526(4) 1.2401(4) 0.0405(10) Uani 1 1 d .
H28 H 0.0016 1.1273 1.2610 0.049 Uiso 1 1 calc R
C29 C 0.2923(5) 1.2613(3) 1.2390(3) 0.0326(9) Uani 1 1 d .
H29 H 0.3797 1.3249 1.2554 0.039 Uiso 1 1 calc R
N1 N 0.0541(4) 0.5937(3) 0.7227(2) 0.0269(7) Uani 1 1 d .
N2 N 0.2235(4) 0.6393(3) 0.8954(3) 0.0268(6) Uani 1 1 d U
N3 N 0.2508(4) 1.1542(3) 1.1572(3) 0.0321(8) Uani 1 1 d U
N4 N 0.1904(4) 1.2644(3) 1.2938(3) 0.0281(7) Uani 1 1 d .
O1 O -0.1086(3) 0.6280(2) 0.4711(2) 0.0332(6) Uani 1 1 d .
O2 O 0.0995(3) 0.7760(2) 0.6116(2) 0.0368(7) Uani 1 1 d .
O3 O -0.2335(4) 0.6102(3) 0.0740(2) 0.0463(8) Uani 1 1 d .
H3A H -0.2546 0.5625 0.0090 0.070 Uiso 1 1 calc R
O4 O -0.0626(4) 0.7268(3) 0.0369(3) 0.0580(9) Uani 1 1 d .
O5 O 0.6962(3) 1.4358(2) 0.5144(2) 0.0334(6) Uani 1 1 d .
O6 O 0.6718(4) 1.4729(2) 0.6819(2) 0.0417(7) Uani 1 1 d .
O1W O 0.5753(3) 0.5075(3) 0.8584(2) 0.0407(7) Uani 1 1 d .
Zn1 Zn -0.14677(5) 0.59521(3) 0.59764(3) 0.02468(17) 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
O2 C1 O1 123.6(3) . .
O2 C1 C2 119.2(3) . .
O1 C1 C2 117.2(3) . .
C3 C2 C7 119.5(3) . .
C3 C2 C1 117.7(3) . .
C7 C2 C1 122.8(3) . .
C2 C3 C4 122.0(3) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C5 118.3(3) . .
C3 C4 C9 119.8(3) . .
C5 C4 C9 121.9(3) . .
C6 C5 C4 119.7(3) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C7 C6 C5 121.1(3) . .
C7 C6 C8 121.3(3) . .
C5 C6 C8 117.6(3) . .
C6 C7 C2 119.3(3) . .
C6 C7 H7 120.3 . .
C2 C7 H7 120.3 . .
O4 C8 O3 123.0(4) . .
O4 C8 C6 123.9(3) . .
O3 C8 C6 113.1(3) . .
C10 C9 C14 118.0(3) . .
C10 C9 C4 120.3(3) . .
C14 C9 C4 121.8(3) . .
C9 C10 C11 121.1(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 120.7(4) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 118.8(3) . .
C11 C12 C15 120.4(3) . .
C13 C12 C15 120.8(3) . .
C14 C13 C12 120.3(3) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C9 121.2(3) . .
C13 C14 H14 119.4 . .
C9 C14 H14 119.4 . .
O6 C15 O5 122.2(3) . .
O6 C15 C12 120.6(3) . .
O5 C15 C12 117.2(3) . .
C17 C16 N1 113.6(3) . .
C17 C16 H16 123.2 . .
N1 C16 H16 123.2 . .
C16 C17 N2 104.0(3) . .
C16 C17 H17 128.0 . .
N2 C17 H17 128.0 . .
N1 C18 N2 109.6(3) . .
N1 C18 H18 125.2 . .
N2 C18 H18 125.2 . .
N2 C19 C20 110.4(3) . .
N2 C19 H19A 109.6 . .
C20 C19 H19A 109.6 . .
N2 C19 H19B 109.6 . .
C20 C19 H19B 109.6 . .
H19A C19 H19B 108.1 . .
C21 C20 C25 119.3(4) . .
C21 C20 C19 119.5(4) . .
C25 C20 C19 121.1(3) . .
C22 C21 C20 120.6(4) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 119.4(4) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C24 C23 C22 120.8(4) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C25 C24 C23 119.0(4) . .
C25 C24 C26 120.7(4) . .
C23 C24 C26 120.3(4) . .
C24 C25 C20 120.8(4) . .
C24 C25 H25 119.6 . .
C20 C25 H25 119.6 . .
N3 C26 C24 111.5(3) . .
N3 C26 H26A 109.3 . .
C24 C26 H26A 109.3 . .
N3 C26 H26B 109.3 . .
C24 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C28 C27 N3 103.3(3) . .
C28 C27 H27 128.3 . .
N3 C27 H27 128.3 . .
C27 C28 N4 113.8(4) . .
C27 C28 H28 123.1 . .
N4 C28 H28 123.1 . .
N3 C29 N4 109.7(3) . .
N3 C29 H29 125.1 . .
N4 C29 H29 125.1 . .
C18 N1 C16 103.2(3) . .
C18 N1 Zn1 124.0(3) . .
C16 N1 Zn1 130.2(3) . .
C18 N2 C17 109.6(3) . .
C18 N2 C19 128.3(3) . .
C17 N2 C19 121.9(3) . .
C29 N3 C27 110.0(3) . .
C29 N3 C26 129.3(4) . .
C27 N3 C26 120.7(3) . .
C29 N4 C28 103.2(3) . .
C29 N4 Zn1 131.2(3) . 2_577
C28 N4 Zn1 123.9(3) . 2_577
C1 O1 Zn1 110.8(2) . .
C8 O3 H3A 109.5 . .
C15 O5 Zn1 110.3(2) . 1_665
O1 Zn1 O5 100.89(11) . 1_445
O1 Zn1 N1 116.45(12) . .
O5 Zn1 N1 110.61(12) 1_445 .
O1 Zn1 N4 112.49(12) . 2_577
O5 Zn1 N4 123.15(12) 1_445 2_577
N1 Zn1 N4 94.28(12) . 2_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.235(4) .
C1 O1 1.282(4) .
C1 C2 1.508(5) .
C2 C3 1.393(5) .
C2 C7 1.393(5) .
C3 C4 1.393(5) .
C3 H3 0.9300 .
C4 C5 1.403(5) .
C4 C9 1.488(5) .
C5 C6 1.403(5) .
C5 H5 0.9300 .
C6 C7 1.391(5) .
C6 C8 1.502(5) .
C7 H7 0.9300 .
C8 O4 1.192(5) .
C8 O3 1.316(4) .
C9 C10 1.382(5) .
C9 C14 1.398(5) .
C10 C11 1.393(5) .
C10 H10 0.9300 .
C11 C12 1.373(5) .
C11 H11 0.9300 .
C12 C13 1.400(5) .
C12 C15 1.503(5) .
C13 C14 1.377(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O6 1.237(4) .
C15 O5 1.291(4) .
C16 C17 1.290(5) .
C16 N1 1.364(5) .
C16 H16 0.9300 .
C17 N2 1.345(5) .
C17 H17 0.9300 .
C18 N1 1.318(5) .
C18 N2 1.328(5) .
C18 H18 0.9300 .
C19 N2 1.484(5) .
C19 C20 1.513(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.389(6) .
C20 C25 1.401(5) .
C21 C22 1.388(6) .
C21 H21 0.9300 .
C22 C23 1.396(6) .
C22 H22 0.9300 .
C23 C24 1.396(6) .
C23 H23 0.9300 .
C24 C25 1.388(5) .
C24 C26 1.510(6) .
C25 H25 0.9300 .
C26 N3 1.469(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.308(6) .
C27 N3 1.346(5) .
C27 H27 0.9300 .
C28 N4 1.354(5) .
C28 H28 0.9300 .
C29 N3 1.323(5) .
C29 N4 1.326(5) .
C29 H29 0.9300 .
N1 Zn1 2.046(3) .
N4 Zn1 2.048(3) 2_577
O1 Zn1 1.963(3) .
O3 H3A 0.8200 .
O5 Zn1 1.964(2) 1_665
Zn1 O5 1.964(2) 1_445
Zn1 N4 2.048(3) 2_577
