#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214259.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_7214259
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_moiety         'C29 H22 Co2 N4 O7, H2 O'
_chemical_formula_sum            'C29 H24 Co2 N4 O8'
_chemical_formula_weight         674.38
_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                 100.761(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.337(2)
_cell_length_b                   11.051(2)
_cell_length_c                   21.819(4)
_cell_measurement_reflns_used    1666
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.49
_cell_volume                     2922.4(9)
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.9212
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0470
_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)+(0.0430P)²+1.8129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                3497
_reflns_number_total             5133
_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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2922.3(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7214259
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
C1 C 0.9452(4) 0.6971(4) 0.44041(18) 0.0210(10) Uani 1 1 d .
C2 C 0.9699(3) 0.5827(4) 0.40903(18) 0.0197(9) Uani 1 1 d .
C3 C 1.0364(3) 0.5881(4) 0.36409(19) 0.0238(10) Uani 1 1 d .
H3 H 1.0618 0.6629 0.3533 0.029 Uiso 1 1 calc R
C4 C 1.0657(3) 0.4846(4) 0.33487(19) 0.0234(10) Uani 1 1 d .
C5 C 1.0340(3) 0.3734(4) 0.35520(18) 0.0227(10) Uani 1 1 d .
H5 H 1.0583 0.3028 0.3389 0.027 Uiso 1 1 calc R
C6 C 0.9666(3) 0.3655(3) 0.39938(17) 0.0174(9) Uani 1 1 d .
C7 C 0.9315(3) 0.4704(4) 0.42489(18) 0.0197(9) Uani 1 1 d .
H7 H 0.8825 0.4657 0.4524 0.024 Uiso 1 1 calc R
C8 C 0.9324(4) 0.2433(4) 0.41864(18) 0.0208(10) Uani 1 1 d .
C9 C 1.1294(4) 0.4959(4) 0.2839(2) 0.0248(10) Uani 1 1 d .
C10 C 1.1075(4) 0.5900(4) 0.2410(2) 0.0320(11) Uani 1 1 d .
H10 H 1.0532 0.6461 0.2452 0.038 Uiso 1 1 calc R
C11 C 1.1638(4) 0.6028(4) 0.1924(2) 0.0292(11) Uani 1 1 d .
H11 H 1.1465 0.6662 0.1643 0.035 Uiso 1 1 calc R
C12 C 1.2455(3) 0.5217(4) 0.18535(18) 0.0224(10) Uani 1 1 d .
C13 C 1.2685(4) 0.4265(4) 0.2278(2) 0.0335(12) Uani 1 1 d .
H13 H 1.3230 0.3706 0.2235 0.040 Uiso 1 1 calc R
C14 C 1.2115(4) 0.4145(4) 0.2761(2) 0.0316(11) Uani 1 1 d .
H14 H 1.2282 0.3506 0.3039 0.038 Uiso 1 1 calc R
C15 C 1.3051(3) 0.5344(4) 0.1318(2) 0.0243(10) Uani 1 1 d .
C16 C 0.6240(4) 0.7440(5) 0.4300(2) 0.0430(14) Uani 1 1 d .
H16 H 0.6608 0.6719 0.4257 0.052 Uiso 1 1 calc R
C17 C 0.4976(5) 0.8797(7) 0.4204(4) 0.086(2) Uani 1 1 d .
H17 H 0.4313 0.9211 0.4091 0.103 Uiso 1 1 calc R
C18 C 0.5897(5) 0.9213(6) 0.4569(3) 0.069(2) Uani 1 1 d .
H18 H 0.5978 0.9977 0.4750 0.083 Uiso 1 1 calc R
C19 C 0.4426(5) 0.6853(6) 0.3616(3) 0.078(2) Uani 1 1 d .
H19A H 0.4398 0.7089 0.3185 0.093 Uiso 1 1 calc R
H19B H 0.3691 0.6942 0.3709 0.093 Uiso 1 1 calc R
C20 C 0.4778(5) 0.5551(7) 0.3700(3) 0.0669(11) Uani 1 1 d U
C21 C 0.4393(6) 0.4811(7) 0.4118(3) 0.0737(11) Uani 1 1 d U
H21 H 0.3872 0.5099 0.4341 0.088 Uiso 1 1 calc R
C22 C 0.4776(5) 0.3649(7) 0.4207(3) 0.0759(12) Uani 1 1 d U
H22 H 0.4519 0.3162 0.4497 0.091 Uiso 1 1 calc R
C23 C 0.5534(5) 0.3178(7) 0.3877(3) 0.0717(11) Uani 1 1 d U
H23 H 0.5782 0.2386 0.3941 0.086 Uiso 1 1 calc R
C24 C 0.5916(5) 0.3917(7) 0.3447(3) 0.0652(11) Uani 1 1 d U
C25 C 0.5535(5) 0.5090(6) 0.3365(3) 0.0635(11) Uani 1 1 d U
H25 H 0.5792 0.5584 0.3077 0.076 Uiso 1 1 calc R
C26 C 0.6785(5) 0.3407(6) 0.3123(2) 0.0634(18) Uani 1 1 d .
H26A H 0.7500 0.3507 0.3391 0.076 Uiso 1 1 calc R
H26B H 0.6656 0.2546 0.3061 0.076 Uiso 1 1 calc R
C27 C 0.7293(5) 0.4899(6) 0.1737(3) 0.0648(19) Uani 1 1 d .
H27 H 0.7710 0.5319 0.1493 0.078 Uiso 1 1 calc R
C28 C 0.7654(5) 0.4555(6) 0.2334(3) 0.076(2) Uani 1 1 d .
H28 H 0.8350 0.4697 0.2572 0.091 Uiso 1 1 calc R
C29 C 0.5981(4) 0.3973(5) 0.2026(2) 0.0422(13) Uani 1 1 d .
H29 H 0.5300 0.3613 0.2027 0.051 Uiso 1 1 calc R
Co1 Co 0.99409(5) 0.97392(5) 0.42856(3) 0.01918(16) Uani 1 1 d .
Co2 Co 0.82556(5) 0.84153(5) 0.51605(3) 0.02218(17) Uani 1 1 d .
N1 N 0.6688(3) 0.8353(4) 0.46343(18) 0.0343(10) Uani 1 1 d .
N2 N 0.5195(3) 0.7654(5) 0.4028(2) 0.0515(13) Uani 1 1 d .
N3 N 0.6817(3) 0.3968(4) 0.25176(18) 0.0444(11) Uani 1 1 d .
N4 N 0.6235(3) 0.4543(3) 0.15456(17) 0.0309(9) Uani 1 1 d .
O1 O 1.0040(2) 0.7870(3) 0.43382(13) 0.0276(7) Uani 1 1 d .
O2 O 0.8684(2) 0.6955(2) 0.47174(13) 0.0262(7) Uani 1 1 d .
O3 O 0.8381(2) 0.2265(3) 0.42918(13) 0.0295(7) Uani 1 1 d .
O4 O 1.0067(2) 0.1606(2) 0.42177(12) 0.0218(7) Uani 1 1 d .
O5 O 1.3797(2) 0.4611(3) 0.12653(13) 0.0271(7) Uani 1 1 d .
O6 O 1.2726(2) 0.6216(3) 0.09485(14) 0.0339(8) Uani 1 1 d .
O7 O 0.8861(2) 0.9938(2) 0.49005(13) 0.0210(7) Uani 1 1 d D
H7A H 0.844(4) 1.050(3) 0.478(3) 0.080 Uiso 1 1 d D
O1W O 0.7617(4) 0.7339(6) 0.9589(3) 0.1011(18) Uani 1 1 d D
H1WA H 0.753(4) 0.801(3) 0.974(3) 0.080 Uiso 1 1 d D
H1WB H 0.705(2) 0.703(4) 0.940(3) 0.080 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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 C1 O2 125.4(4) . .
O1 C1 C2 116.4(4) . .
O2 C1 C2 118.1(4) . .
C3 C2 C7 119.0(4) . .
C3 C2 C1 118.9(4) . .
C7 C2 C1 122.0(4) . .
C4 C3 C2 121.7(4) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C4 C3 117.9(4) . .
C5 C4 C9 122.4(4) . .
C3 C4 C9 119.6(4) . .
C6 C5 C4 121.3(4) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 119.8(4) . .
C5 C6 C8 119.3(4) . .
C7 C6 C8 120.9(4) . .
C6 C7 C2 119.8(4) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
O3 C8 O4 124.5(4) . .
O3 C8 C6 120.7(4) . .
O4 C8 C6 114.8(4) . .
C14 C9 C10 117.1(4) . .
C14 C9 C4 122.6(4) . .
C10 C9 C4 120.3(4) . .
C11 C10 C9 122.1(4) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C10 C11 C12 120.2(4) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C13 118.5(4) . .
C11 C12 C15 120.1(4) . .
C13 C12 C15 121.3(4) . .
C14 C13 C12 120.7(4) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C9 121.3(4) . .
C13 C14 H14 119.3 . .
C9 C14 H14 119.3 . .
O5 C15 O6 125.8(4) . .
O5 C15 C12 119.2(4) . .
O6 C15 C12 115.0(4) . .
N1 C16 N2 112.5(5) . .
N1 C16 H16 123.7 . .
N2 C16 H16 123.7 . .
C18 C17 N2 107.1(5) . .
C18 C17 H17 126.4 . .
N2 C17 H17 126.4 . .
C17 C18 N1 109.7(6) . .
C17 C18 H18 125.1 . .
N1 C18 H18 125.1 . .
N2 C19 C20 111.2(5) . .
N2 C19 H19A 109.4 . .
C20 C19 H19A 109.4 . .
N2 C19 H19B 109.4 . .
C20 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C21 C20 C25 118.9(7) . .
C21 C20 C19 121.4(7) . .
C25 C20 C19 119.7(6) . .
C22 C21 C20 119.9(7) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 121.8(7) . .
C21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C22 C23 C24 118.6(7) . .
C22 C23 H23 120.7 . .
C24 C23 H23 120.7 . .
C25 C24 C23 119.3(7) . .
C25 C24 C26 123.2(6) . .
C23 C24 C26 117.4(7) . .
C24 C25 C20 121.6(6) . .
C24 C25 H25 119.2 . .
C20 C25 H25 119.2 . .
N3 C26 C24 114.1(5) . .
N3 C26 H26A 108.7 . .
C24 C26 H26A 108.7 . .
N3 C26 H26B 108.7 . .
C24 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C28 C27 N4 110.0(5) . .
C28 C27 H27 125.0 . .
N4 C27 H27 125.0 . .
N3 C28 C27 106.9(5) . .
N3 C28 H28 126.6 . .
C27 C28 H28 126.6 . .
N4 C29 N3 112.2(5) . .
N4 C29 H29 123.9 . .
N3 C29 H29 123.9 . .
O1 Co1 O7 96.23(11) . .
O1 Co1 O4 172.09(11) . 1_565
O7 Co1 O4 90.37(11) . 1_565
O1 Co1 N4 88.24(13) . 2_655
O7 Co1 N4 98.37(13) . 2_655
O4 Co1 N4 95.13(13) 1_565 2_655
O1 Co1 O7 95.54(11) . 3_776
O7 Co1 O7 82.60(12) . 3_776
O4 Co1 O7 80.95(10) 1_565 3_776
N4 Co1 O7 175.98(13) 2_655 3_776
O1 Co1 O5 85.61(11) . 2_755
O7 Co1 O5 173.36(11) . 2_755
O4 Co1 O5 87.35(11) 1_565 2_755
N4 Co1 O5 88.05(13) 2_655 2_755
O7 Co1 O5 90.88(11) 3_776 2_755
O7 Co2 O6 106.12(12) . 4_576
O7 Co2 O2 113.68(12) . .
O6 Co2 O2 137.73(13) 4_576 .
O7 Co2 N1 103.62(14) . .
O6 Co2 N1 93.59(14) 4_576 .
O2 Co2 N1 90.51(14) . .
O7 Co2 O4 80.02(11) . 3_766
O6 Co2 O4 83.97(11) 4_576 3_766
O2 Co2 O4 89.26(11) . 3_766
N1 Co2 O4 176.10(13) . 3_766
C16 N1 C18 105.2(4) . .
C16 N1 Co2 126.4(3) . .
C18 N1 Co2 128.4(4) . .
C16 N2 C17 105.4(5) . .
C16 N2 C19 128.5(5) . .
C17 N2 C19 126.1(5) . .
C29 N3 C28 106.2(4) . .
C29 N3 C26 125.1(5) . .
C28 N3 C26 128.7(5) . .
C29 N4 C27 104.7(4) . .
C29 N4 Co1 120.6(3) . 2_645
C27 N4 Co1 134.7(4) . 2_645
C1 O1 Co1 140.1(3) . .
C1 O2 Co2 122.7(3) . .
C8 O4 Co1 130.3(3) . 1_545
C8 O4 Co2 127.2(3) . 3_766
Co1 O4 Co2 91.12(10) 1_545 3_766
C15 O5 Co1 129.4(3) . 2_745
C15 O6 Co2 125.8(3) . 4_675
Co2 O7 Co1 114.88(13) . .
Co2 O7 Co1 98.35(12) . 3_776
Co1 O7 Co1 97.40(11) . 3_776
Co2 O7 H7A 119(4) . .
Co1 O7 H7A 109(4) . .
Co1 O7 H7A 116(4) 3_776 .
H1WA O1W H1WB 114.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.255(5) .
C1 O2 1.268(5) .
C1 C2 1.496(6) .
C2 C3 1.392(6) .
C2 C7 1.395(5) .
C3 C4 1.390(6) .
C3 H3 0.9300 .
C4 C5 1.387(5) .
C4 C9 1.482(6) .
C5 C6 1.388(5) .
C5 H5 0.9300 .
C6 C7 1.390(5) .
C6 C8 1.498(5) .
C7 H7 0.9300 .
C8 O3 1.241(5) .
C8 O4 1.288(5) .
C9 C14 1.388(6) .
C9 C10 1.392(6) .
C10 C11 1.378(6) .
C10 H10 0.9300 .
C11 C12 1.379(6) .
C11 H11 0.9300 .
C12 C13 1.395(6) .
C12 C15 1.499(5) .
C13 C14 1.377(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O5 1.247(5) .
C15 O6 1.273(5) .
C16 N1 1.306(6) .
C16 N2 1.336(6) .
C16 H16 0.9300 .
C17 C18 1.341(8) .
C17 N2 1.360(8) .
C17 H17 0.9300 .
C18 N1 1.350(6) .
C18 H18 0.9300 .
C19 N2 1.475(7) .
C19 C20 1.505(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.375(8) .
C20 C25 1.386(8) .
C21 C22 1.369(9) .
C21 H21 0.9300 .
C22 C23 1.385(9) .
C22 H22 0.9300 .
C23 C24 1.390(8) .
C23 H23 0.9300 .
C24 C25 1.379(9) .
C24 C26 1.499(8) .
C25 H25 0.9300 .
C26 N3 1.466(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.350(8) .
C27 N4 1.353(6) .
C27 H27 0.9300 .
C28 N3 1.343(7) .
C28 H28 0.9300 .
C29 N4 1.311(6) .
C29 N3 1.342(6) .
C29 H29 0.9300 .
Co1 O1 2.071(3) .
Co1 O7 2.071(3) .
Co1 O4 2.076(3) 1_565
Co1 N4 2.111(4) 2_655
Co1 O7 2.118(3) 3_776
Co1 O5 2.142(3) 2_755
Co2 O7 1.968(3) .
Co2 O6 1.992(3) 4_576
Co2 O2 2.002(3) .
Co2 N1 2.057(4) .
Co2 O4 2.253(3) 3_766
N4 Co1 2.111(4) 2_645
O4 Co1 2.076(3) 1_545
O4 Co2 2.253(3) 3_766
O5 Co1 2.142(3) 2_745
O6 Co2 1.992(3) 4_675
O7 Co1 2.118(3) 3_776
O7 H7A 0.8200(11) .
O1W H1WA 0.8201(11) .
O1W H1WB 0.8200(11) .
