#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210983.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_7210983
loop_
_publ_author_name
'Luo, Li'
'Lv, Gao-Chao'
'Wang, Peng'
'Liu, Qing'
'Chen, Kai'
'Sun, Wei-Yin'
_publ_section_title
;
 pH-Dependent cobalt(ii) frameworks with mixed
 3,3′,5,5′-tetra(1H-imidazol-1-yl)-1,1′-biphenyl and
 1,3,5-benzenetricarboxylate ligands: synthesis, structure and sorption
 property
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9537
_journal_paper_doi               10.1039/c3ce41056k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C42 H32 Co2 N8 O15,3(O)'
_chemical_formula_sum            'C42 H38 Co2 N8 O18'
_chemical_formula_weight         1060.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 116.938(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.9990(15)
_cell_length_b                   10.6917(14)
_cell_length_c                   14.4959(19)
_cell_measurement_reflns_used    1833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.38
_cell_volume                     2210.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11566
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.8633
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2000)
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                2808
_reflns_number_total             4200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41056k.txt
_cod_data_source_block           1
_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/c
_cod_database_code               7210983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.41832(4) 0.53916(5) 0.30551(4) 0.01940(17) Uani 1 1 d . . .
O1 O 0.48326(19) 0.6378(3) 0.4426(2) 0.0313(8) Uani 1 1 d . . .
H1A H 0.5110 0.7170 0.4509 0.038 Uiso 1 1 d R . .
H1B H 0.4795 0.6272 0.5011 0.038 Uiso 1 1 d R . .
O2 O 0.5000 0.6531(3) 0.2500 0.0214(9) Uani 1 2 d S . .
H2A H 0.4588 0.6962 0.1978 0.026 Uiso 1 1 d R . .
O3 O 0.36397(17) 0.4495(3) 0.1637(2) 0.0249(7) Uani 1 1 d . . .
O4 O 0.48286(17) 0.3906(2) 0.1324(2) 0.0235(7) Uani 1 1 d . . .
O5 O 0.0672(2) 0.2101(3) -0.0013(3) 0.0647(12) Uani 1 1 d . . .
O6 O 0.08199(19) 0.0042(3) 0.0107(2) 0.0382(9) Uani 1 1 d . . .
H6A H 0.0263 0.0071 -0.0034 0.023 Uiso 0.50 1 d PR . .
O7 O 0.3944(2) -0.1858(3) 0.0966(3) 0.0560(11) Uani 1 1 d . . .
O8 O 0.4871(2) -0.0821(3) 0.0515(3) 0.0498(10) Uani 1 1 d . . .
H8A H 0.4645 -0.0693 -0.0215 0.030 Uiso 0.50 1 d PR . .
N11 N 0.2460(2) 0.2675(3) 0.3442(3) 0.0235(8) Uani 1 1 d . . .
N12 N 0.3352(2) 0.4263(3) 0.3497(3) 0.0224(8) Uani 1 1 d . . .
N21 N 0.2180(2) -0.1682(3) 0.2298(3) 0.0242(8) Uani 1 1 d . . .
N22 N 0.3122(2) -0.3258(3) 0.2455(3) 0.0233(8) Uani 1 1 d . . .
C7 C 0.0492(3) 0.0418(4) 0.2590(3) 0.0232(10) Uani 1 1 d . . .
C8 C 0.1021(3) 0.1496(4) 0.2944(3) 0.0253(10) Uani 1 1 d . . .
H8 H 0.0757 0.2207 0.3075 0.030 Uiso 1 1 calc R . .
C9 C 0.1942(3) 0.1522(4) 0.3103(3) 0.0232(10) Uani 1 1 d . . .
C10 C 0.2349(3) 0.0475(4) 0.2903(3) 0.0241(10) Uani 1 1 d . . .
H10 H 0.2967 0.0490 0.3007 0.029 Uiso 1 1 calc R . .
C11 C 0.1805(3) -0.0589(4) 0.2543(3) 0.0235(10) Uani 1 1 d . . .
C12 C 0.0889(3) -0.0630(4) 0.2401(3) 0.0257(10) Uani 1 1 d . . .
H12 H 0.0543 -0.1364 0.2177 0.031 Uiso 1 1 calc R . .
C13 C 0.3558(3) 0.2513(4) 0.0911(3) 0.0199(9) Uani 1 1 d . . .
C14 C 0.2606(3) 0.2397(4) 0.0644(3) 0.0243(10) Uani 1 1 d . . .
H14 H 0.2263 0.3105 0.0629 0.029 Uiso 1 1 calc R . .
C15 C 0.2158(3) 0.1221(4) 0.0398(3) 0.0222(10) Uani 1 1 d . . .
C16 C 0.2686(3) 0.0188(4) 0.0439(3) 0.0249(10) Uani 1 1 d . . .
H16 H 0.2408 -0.0599 0.0318 0.030 Uiso 1 1 calc R . .
C17 C 0.3627(3) 0.0289(4) 0.0656(3) 0.0222(10) Uani 1 1 d . . .
C18 C 0.4055(3) 0.1461(4) 0.0883(3) 0.0217(10) Uani 1 1 d . . .
H18 H 0.4679 0.1539 0.1017 0.026 Uiso 1 1 calc R . .
C19 C 0.4046(3) 0.3728(4) 0.1314(3) 0.0191(9) Uani 1 1 d . . .
C20 C 0.1131(3) 0.1154(5) 0.0144(4) 0.0323(11) Uani 1 1 d . . .
C21 C 0.4169(3) -0.0876(4) 0.0717(4) 0.0338(12) Uani 1 1 d . . .
C101 C 0.3116(3) 0.3112(4) 0.3188(3) 0.0251(10) Uani 1 1 d . . .
H101 H 0.3370 0.2649 0.2833 0.030 Uiso 1 1 calc R . .
C102 C 0.2829(3) 0.4590(4) 0.3990(4) 0.0361(12) Uani 1 1 d . . .
H102 H 0.2855 0.5360 0.4301 0.043 Uiso 1 1 calc R . .
C103 C 0.2267(3) 0.3625(4) 0.3959(4) 0.0416(14) Uani 1 1 d . . .
H103 H 0.1840 0.3607 0.4230 0.050 Uiso 1 1 calc R . .
C201 C 0.3038(3) -0.2192(4) 0.2857(3) 0.0255(10) Uani 1 1 d . . .
H201 H 0.3509 -0.1833 0.3449 0.031 Uiso 1 1 calc R . .
C202 C 0.1691(3) -0.2481(4) 0.1482(4) 0.0348(12) Uani 1 1 d . . .
H202 H 0.1081 -0.2380 0.0962 0.042 Uiso 1 1 calc R . .
C203 C 0.2276(3) -0.3435(4) 0.1593(3) 0.0334(12) Uani 1 1 d . . .
H203 H 0.2130 -0.4119 0.1150 0.040 Uiso 1 1 calc R . .
O2WA O 0.0000 0.479(2) 0.2500 0.072(11) Uani 0.248(15) 2 d SP A 2
O2WB O 0.0429(11) 0.5948(17) 0.3350(15) 0.176(8) Uani 0.376(7) 1 d PU A 3
O1W O 0.9978(8) 0.4010(9) 0.4170(8) 0.325(6) 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'
Co Co 0.3494 0.9721 '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'
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 Co1 O3 173.58(11) . .
O1 Co1 N22 90.41(12) . 1_565
O3 Co1 N22 90.58(12) . 1_565
O1 Co1 N12 96.46(12) . .
O3 Co1 N12 89.87(12) . .
N22 Co1 N12 90.94(13) 1_565 .
O1 Co1 O4 91.20(11) . 2_655
O3 Co1 O4 88.38(11) . 2_655
N22 Co1 O4 174.76(11) 1_565 2_655
N12 Co1 O4 83.92(11) . 2_655
O1 Co1 O2 86.87(9) . .
O3 Co1 O2 86.82(9) . .
N22 Co1 O2 88.31(11) 1_565 .
N12 Co1 O2 176.60(10) . .
O4 Co1 O2 96.76(9) 2_655 .
Co1 O1 H1A 126.0 . .
Co1 O1 H1B 129.3 . .
H1A O1 H1B 103.1 . .
Co1 O2 Co1 112.38(16) 2_655 .
Co1 O2 H2A 108.4 2_655 .
Co1 O2 H2A 105.6 . .
C19 O3 Co1 127.9(2) . .
C19 O4 Co1 131.3(3) . 2_655
C20 O6 H6A 109.5 . .
C21 O8 H8A 109.0 . .
C101 N11 C103 106.8(3) . .
C101 N11 C9 127.0(3) . .
C103 N11 C9 125.5(3) . .
C101 N12 C102 105.6(3) . .
C101 N12 Co1 124.2(3) . .
C102 N12 Co1 129.3(3) . .
C201 N21 C202 107.0(4) . .
C201 N21 C11 127.3(4) . .
C202 N21 C11 125.5(3) . .
C201 N22 C203 105.4(3) . .
C201 N22 Co1 129.8(3) . 1_545
C203 N22 Co1 124.1(3) . 1_545
C12 C7 C8 119.4(3) . .
C12 C7 C7 121.1(3) . 2
C8 C7 C7 119.4(3) . 2
C7 C8 C9 120.3(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C8 C9 C10 120.9(4) . .
C8 C9 N11 118.5(4) . .
C10 C9 N11 120.6(3) . .
C11 C10 C9 117.8(4) . .
C11 C10 H10 121.1 . .
C9 C10 H10 121.1 . .
C10 C11 C12 121.7(4) . .
C10 C11 N21 120.2(4) . .
C12 C11 N21 118.1(4) . .
C7 C12 C11 119.8(4) . .
C7 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C18 C13 C14 119.1(4) . .
C18 C13 C19 120.8(3) . .
C14 C13 C19 119.8(4) . .
C13 C14 C15 121.0(4) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 118.2(4) . .
C16 C15 C20 123.3(4) . .
C14 C15 C20 118.4(4) . .
C15 C16 C17 121.7(4) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 119.2(4) . .
C18 C17 C21 121.6(4) . .
C16 C17 C21 119.1(4) . .
C13 C18 C17 120.5(4) . .
C13 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
O4 C19 O3 125.1(4) . .
O4 C19 C13 118.5(4) . .
O3 C19 C13 116.4(3) . .
O5 C20 O6 125.2(4) . .
O5 C20 C15 120.4(4) . .
O6 C20 C15 114.4(4) . .
O7 C21 O8 120.9(4) . .
O7 C21 C17 119.6(4) . .
O8 C21 C17 119.5(4) . .
N12 C101 N11 112.0(4) . .
N12 C101 H101 124.0 . .
N11 C101 H101 124.0 . .
C103 C102 N12 109.9(4) . .
C103 C102 H102 125.1 . .
N12 C102 H102 125.1 . .
C102 C103 N11 105.8(4) . .
C102 C103 H103 127.1 . .
N11 C103 H103 127.1 . .
N22 C201 N21 111.3(4) . .
N22 C201 H201 124.3 . .
N21 C201 H201 124.3 . .
C203 C202 N21 105.9(4) . .
C203 C202 H202 127.1 . .
N21 C202 H202 127.1 . .
C202 C203 N22 110.4(4) . .
C202 C203 H203 124.8 . .
N22 C203 H203 124.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.066(3) .
Co1 O3 2.070(3) .
Co1 N22 2.094(3) 1_565
Co1 N12 2.098(3) .
Co1 O4 2.132(3) 2_655
Co1 O2 2.189(2) .
O1 H1A 0.9375 .
O1 H1B 0.8848 .
O2 Co1 2.189(2) 2_655
O2 H2A 0.8763 .
O3 C19 1.261(4) .
O4 C19 1.260(4) .
O4 Co1 2.132(3) 2_655
O5 C20 1.211(5) .
O6 C20 1.281(5) .
O6 H6A 0.8200 .
O7 C21 1.217(5) .
O8 C21 1.284(5) .
O8 H8A 0.9600 .
N11 C101 1.344(5) .
N11 C103 1.377(5) .
N11 C9 1.442(5) .
N12 C101 1.306(5) .
N12 C102 1.371(5) .
N21 C201 1.353(5) .
N21 C202 1.379(5) .
N21 C11 1.430(5) .
N22 C201 1.314(5) .
N22 C203 1.378(5) .
N22 Co1 2.094(3) 1_545
C7 C12 1.376(5) .
C7 C8 1.384(5) .
C7 C7 1.473(7) 2
C8 C9 1.384(5) .
C8 H8 0.9300 .
C9 C10 1.390(5) .
C10 C11 1.383(5) .
C10 H10 0.9300 .
C11 C12 1.385(5) .
C12 H12 0.9300 .
C13 C18 1.388(5) .
C13 C14 1.396(5) .
C13 C19 1.492(5) .
C14 C15 1.411(5) .
C14 H14 0.9300 .
C15 C16 1.376(5) .
C15 C20 1.513(5) .
C16 C17 1.396(5) .
C16 H16 0.9300 .
C17 C18 1.394(5) .
C17 C21 1.497(6) .
C18 H18 0.9300 .
C101 H101 0.9300 .
C102 C103 1.356(6) .
C102 H102 0.9300 .
C103 H103 0.9300 .
C201 H201 0.9300 .
C202 C203 1.345(5) .
C202 H202 0.9300 .
C203 H203 0.9300 .
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
_geom_torsion_site_symmetry_4
O1 Co1 O2 Co1 125.37(8) . 2_655
O3 Co1 O2 Co1 -53.45(7) . 2_655
N22 Co1 O2 Co1 -144.13(9) 1_565 2_655
N12 Co1 O2 Co1 -66.7(19) . 2_655
O4 Co1 O2 Co1 34.53(8) 2_655 2_655
O1 Co1 O3 C19 62.1(11) . .
N22 Co1 O3 C19 161.0(3) 1_565 .
N12 Co1 O3 C19 -108.1(3) . .
O4 Co1 O3 C19 -24.2(3) 2_655 .
O2 Co1 O3 C19 72.7(3) . .
O1 Co1 N12 C101 -147.0(3) . .
O3 Co1 N12 C101 31.9(3) . .
N22 Co1 N12 C101 122.4(3) 1_565 .
O4 Co1 N12 C101 -56.5(3) 2_655 .
O2 Co1 N12 C101 45(2) . .
O1 Co1 N12 C102 45.0(4) . .
O3 Co1 N12 C102 -136.1(4) . .
N22 Co1 N12 C102 -45.5(4) 1_565 .
O4 Co1 N12 C102 135.5(4) 2_655 .
O2 Co1 N12 C102 -122.9(19) . .
C12 C7 C8 C9 0.2(7) . .
C7 C7 C8 C9 -179.0(5) 2 .
C7 C8 C9 C10 0.6(7) . .
C7 C8 C9 N11 178.2(4) . .
C101 N11 C9 C8 -145.5(4) . .
C103 N11 C9 C8 23.6(6) . .
C101 N11 C9 C10 32.1(6) . .
C103 N11 C9 C10 -158.8(4) . .
C8 C9 C10 C11 -0.1(6) . .
N11 C9 C10 C11 -177.7(4) . .
C9 C10 C11 C12 -1.1(6) . .
C9 C10 C11 N21 178.3(4) . .
C201 N21 C11 C10 44.0(6) . .
C202 N21 C11 C10 -142.3(4) . .
C201 N21 C11 C12 -136.6(4) . .
C202 N21 C11 C12 37.2(6) . .
C8 C7 C12 C11 -1.4(6) . .
C7 C7 C12 C11 177.7(5) 2 .
C10 C11 C12 C7 1.9(7) . .
N21 C11 C12 C7 -177.5(4) . .
C18 C13 C14 C15 3.2(6) . .
C19 C13 C14 C15 -171.2(4) . .
C13 C14 C15 C16 0.7(6) . .
C13 C14 C15 C20 178.3(4) . .
C14 C15 C16 C17 -3.7(6) . .
C20 C15 C16 C17 178.8(4) . .
C15 C16 C17 C18 2.9(6) . .
C15 C16 C17 C21 178.4(4) . .
C14 C13 C18 C17 -4.1(6) . .
C19 C13 C18 C17 170.2(4) . .
C16 C17 C18 C13 1.1(6) . .
C21 C17 C18 C13 -174.2(4) . .
Co1 O4 C19 O3 5.1(6) 2_655 .
Co1 O4 C19 C13 -173.6(2) 2_655 .
Co1 O3 C19 O4 -51.4(5) . .
Co1 O3 C19 C13 127.3(3) . .
C18 C13 C19 O4 21.8(6) . .
C14 C13 C19 O4 -163.9(4) . .
C18 C13 C19 O3 -157.0(4) . .
C14 C13 C19 O3 17.3(6) . .
C16 C15 C20 O5 -170.3(5) . .
C14 C15 C20 O5 12.2(7) . .
C16 C15 C20 O6 9.0(6) . .
C14 C15 C20 O6 -168.5(4) . .
C18 C17 C21 O7 147.8(4) . .
C16 C17 C21 O7 -27.5(7) . .
C18 C17 C21 O8 -31.6(6) . .
C16 C17 C21 O8 153.0(4) . .
C102 N12 C101 N11 0.7(5) . .
Co1 N12 C101 N11 -169.7(3) . .
C103 N11 C101 N12 -0.2(5) . .
C9 N11 C101 N12 170.5(4) . .
C101 N12 C102 C103 -0.9(5) . .
Co1 N12 C102 C103 168.8(3) . .
N12 C102 C103 N11 0.7(5) . .
C101 N11 C103 C102 -0.3(5) . .
C9 N11 C103 C102 -171.2(4) . .
C203 N22 C201 N21 0.4(5) . .
Co1 N22 C201 N21 -170.3(3) 1_545 .
C202 N21 C201 N22 -0.5(5) . .
C11 N21 C201 N22 174.2(4) . .
C201 N21 C202 C203 0.4(5) . .
C11 N21 C202 C203 -174.4(4) . .
N21 C202 C203 N22 -0.1(5) . .
C201 N22 C203 C202 -0.1(5) . .
Co1 N22 C203 C202 171.3(3) 1_545 .
