#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:31:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180509 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/78/7217862.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_7217862
loop_
_publ_author_name
'Gong, Yun'
'Zhang, Miao Miao'
'Zhang, Pan'
'Shi, Hui Fang'
'Jiang, Peng Gang'
'Lin, Jian Hua'
_publ_section_title
;
 Metal--organic frameworks based on
 4-(4-carboxyphenyl)-2,2,4,4-terpyridine: structures, topologies and
 electrocatalytic behaviors in sodium laurylsulfonate aqueous solution
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9882
_journal_paper_doi               10.1039/C4CE01506A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C52 H32 Co2 N6 O9'
_chemical_formula_weight         1002.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 111.883(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.7567(16)
_cell_length_b                   15.0740(5)
_cell_length_c                   15.1426(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5879.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16544
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.616
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0596
_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)+(0.1271P)²+22.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                4156
_reflns_number_total             5166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01506a5.cif
_cod_data_source_block           121218a
_cod_depositor_comments
'Adding full bibliography for 7217861--7217863.cif.'
_cod_original_cell_volume        5879.2(5)
_cod_database_code               7217862
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co1 Co 0.069228(19) 0.24856(3) 1.30221(3) 0.0190(2) Uani 1 1 d .
O5 O 0.0000 0.1680(3) 1.2500 0.0237(8) Uani 1 2 d S
O1 O 0.10193(11) 0.15851(19) 0.4126(2) 0.0294(7) Uani 1 1 d .
O3 O 0.04278(12) 0.3474(2) 1.2007(2) 0.0329(7) Uani 1 1 d .
O4 O -0.03902(12) 0.3126(2) 1.1091(2) 0.0315(7) Uani 1 1 d .
N1 N 0.10145(14) 0.1878(2) 1.2090(2) 0.0279(8) Uani 1 1 d .
N3 N 0.36159(14) -0.1717(2) 1.1316(2) 0.0295(8) Uani 1 1 d .
O2 O 0.03231(13) 0.0804(2) 0.4063(2) 0.0429(9) Uani 1 1 d .
N2 N 0.20925(14) 0.0342(2) 1.0531(2) 0.0308(8) Uani 1 1 d .
C19 C 0.09929(17) 0.1013(3) 0.5563(3) 0.0278(9) Uani 1 1 d .
C22 C 0.07589(17) 0.1144(3) 0.4504(3) 0.0276(9) Uani 1 1 d .
C11 C 0.27674(17) -0.0590(3) 1.0415(3) 0.0308(10) Uani 1 1 d .
C6 C 0.16536(18) 0.0800(3) 1.0142(3) 0.0306(10) Uani 1 1 d .
C3 C 0.14263(17) 0.1181(3) 1.0812(3) 0.0309(10) Uani 1 1 d .
C23 C 0.00139(17) 0.3581(3) 1.1297(3) 0.0266(9) Uani 1 1 d .
C16 C 0.14192(18) 0.0759(3) 0.7530(3) 0.0311(10) Uani 1 1 d .
C8 C 0.16521(17) 0.0605(3) 0.8574(3) 0.0316(10) Uani 1 1 d .
C2 C 0.17267(19) 0.1267(3) 1.1775(3) 0.0381(11) Uani 1 1 d .
H2 H 0.2074 0.1095 1.2011 0.046 Uiso 1 1 calc R
C5 C 0.07265(17) 0.1790(3) 1.1164(3) 0.0335(10) Uani 1 1 d .
H5 H 0.0382 0.1973 1.0946 0.040 Uiso 1 1 calc R
C10 C 0.23086(18) -0.0011(3) 0.9953(3) 0.0296(9) Uani 1 1 d .
C1 C 0.15032(18) 0.1611(3) 1.2377(3) 0.0357(11) Uani 1 1 d .
H1 H 0.1708 0.1657 1.3021 0.043 Uiso 1 1 calc R
C4 C 0.09157(17) 0.1440(3) 1.0516(3) 0.0344(10) Uani 1 1 d .
H4 H 0.0699 0.1380 0.9881 0.041 Uiso 1 1 calc R
C17 C 0.17211(18) 0.1095(3) 0.7050(3) 0.0369(11) Uani 1 1 d .
H17 H 0.2069 0.1227 0.7385 0.044 Uiso 1 1 calc R
C18 C 0.15047(17) 0.1234(3) 0.6076(3) 0.0312(10) Uani 1 1 d .
H18 H 0.1706 0.1478 0.5764 0.037 Uiso 1 1 calc R
C9 C 0.21059(17) 0.0133(3) 0.8984(3) 0.0321(10) Uani 1 1 d .
H9 H 0.2276 -0.0090 0.8606 0.038 Uiso 1 1 calc R
C24 C 0.00083(17) 0.4317(3) 1.0629(3) 0.0323(10) Uani 1 1 d .
C20 C 0.06912(18) 0.0667(3) 0.6040(3) 0.0350(10) Uani 1 1 d .
H20 H 0.0347 0.0513 0.5699 0.042 Uiso 1 1 calc R
C7 C 0.14162(18) 0.0928(3) 0.9165(3) 0.0331(10) Uani 1 1 d .
H7 H 0.1102 0.1228 0.8913 0.040 Uiso 1 1 calc R
C21 C 0.08993(19) 0.0553(3) 0.7017(3) 0.0367(11) Uani 1 1 d .
H21 H 0.0693 0.0338 0.7332 0.044 Uiso 1 1 calc R
C15 C 0.2997(2) -0.1079(4) 0.9908(3) 0.0438(13) Uani 1 1 d .
H15 H 0.2872 -0.1038 0.9248 0.053 Uiso 1 1 calc R
C12 C 0.2977(2) -0.0687(4) 1.1395(3) 0.0473(14) Uani 1 1 d .
H12 H 0.2838 -0.0375 1.1774 0.057 Uiso 1 1 calc R
C14 C 0.34145(19) -0.1635(3) 1.0383(3) 0.0401(12) Uani 1 1 d .
H14 H 0.3558 -0.1964 1.0023 0.048 Uiso 1 1 calc R
C13 C 0.3395(2) -0.1250(4) 1.1809(3) 0.0452(13) Uani 1 1 d .
H13 H 0.3528 -0.1305 1.2468 0.054 Uiso 1 1 calc R
C25 C 0.0454(2) 0.4727(5) 1.0675(5) 0.077(2) Uani 1 1 d .
H25 H 0.0769 0.4548 1.1132 0.092 Uiso 1 1 calc R
C26 C -0.0446(2) 0.4593(5) 0.9945(5) 0.081(3) Uani 1 1 d .
H26 H -0.0756 0.4320 0.9895 0.097 Uiso 1 1 calc R
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
O4 Co1 O3 91.64(12) 2_557 .
O4 Co1 O1 86.77(12) 2_557 1_556
O3 Co1 O1 173.92(12) . 1_556
O4 Co1 N1 177.52(13) 2_557 .
O3 Co1 N1 86.46(13) . .
O1 Co1 N1 94.96(13) 1_556 .
O4 Co1 O5 88.82(10) 2_557 .
O3 Co1 O5 96.46(11) . .
O1 Co1 O5 89.38(11) 1_556 .
N1 Co1 O5 92.95(11) . .
O4 Co1 N3 86.83(13) 2_557 4_557
O3 Co1 N3 87.26(13) . 4_557
O1 Co1 N3 86.79(13) 1_556 4_557
N1 Co1 N3 91.50(14) . 4_557
O5 Co1 N3 174.36(9) . 4_557
Co1 O5 Co1 111.50(17) . 2_557
C22 O1 Co1 123.7(3) . 1_554
C23 O3 Co1 133.3(3) . .
C23 O4 Co1 129.5(3) . 2_557
C1 N1 C5 116.9(4) . .
C1 N1 Co1 122.9(3) . .
C5 N1 Co1 120.1(3) . .
C14 N3 C13 116.8(4) . .
C14 N3 Co1 119.8(3) . 4_547
C13 N3 Co1 123.2(3) . 4_547
C6 N2 C10 118.3(4) . .
C18 C19 C20 119.3(4) . .
C18 C19 C22 120.9(4) . .
C20 C19 C22 119.9(4) . .
O2 C22 O1 125.0(4) . .
O2 C22 C19 117.6(4) . .
O1 C22 C19 117.4(4) . .
C15 C11 C12 116.2(4) . .
C15 C11 C10 123.0(4) . .
C12 C11 C10 120.8(4) . .
N2 C6 C7 122.4(4) . .
N2 C6 C3 116.5(4) . .
C7 C6 C3 121.1(4) . .
C4 C3 C2 117.3(4) . .
C4 C3 C6 122.2(4) . .
C2 C3 C6 120.5(4) . .
O4 C23 O3 126.3(4) . .
O4 C23 C24 117.1(4) . .
O3 C23 C24 116.7(4) . .
C17 C16 C21 119.3(4) . .
C17 C16 C8 120.3(4) . .
C21 C16 C8 120.5(4) . .
C9 C8 C7 117.8(4) . .
C9 C8 C16 121.5(4) . .
C7 C8 C16 120.8(4) . .
C1 C2 C3 119.1(4) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
N1 C5 C4 123.2(4) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N2 C10 C9 121.8(4) . .
N2 C10 C11 116.0(4) . .
C9 C10 C11 122.1(4) . .
N1 C1 C2 123.7(4) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C4 C5 119.8(4) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C18 C17 C16 120.3(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 120.6(4) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C8 C9 C10 120.2(4) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C25 C24 C26 117.8(5) . .
C25 C24 C23 121.4(4) . .
C26 C24 C23 120.8(4) . .
C21 C20 C19 120.6(4) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C8 C7 C6 119.3(4) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C20 C21 C16 120.0(4) . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
C11 C15 C14 120.2(4) . .
C11 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C13 C12 C11 119.8(4) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
N3 C14 C15 123.3(4) . .
N3 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
N3 C13 C12 123.6(4) . .
N3 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
C24 C25 C26 121.2(5) . 5_567
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 5_567 .
C24 C26 C25 121.1(5) . 5_567
C24 C26 H26 119.5 . .
C25 C26 H26 119.5 5_567 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.068(3) 2_557
Co1 O3 2.069(3) .
Co1 O1 2.081(3) 1_556
Co1 N1 2.138(3) .
Co1 O5 2.159(2) .
Co1 N3 2.168(4) 4_557
O5 Co1 2.159(2) 2_557
O1 C22 1.265(5) .
O1 Co1 2.081(3) 1_554
O3 C23 1.257(5) .
O4 C23 1.251(5) .
O4 Co1 2.068(3) 2_557
N1 C1 1.324(6) .
N1 C5 1.338(6) .
N3 C14 1.317(6) .
N3 C13 1.331(6) .
N3 Co1 2.168(4) 4_547
O2 C22 1.253(5) .
N2 C6 1.332(6) .
N2 C10 1.342(6) .
C19 C18 1.382(6) .
C19 C20 1.395(6) .
C19 C22 1.502(6) .
C11 C15 1.379(6) .
C11 C12 1.385(6) .
C11 C10 1.485(6) .
C6 C7 1.390(6) .
C6 C3 1.495(6) .
C3 C4 1.374(6) .
C3 C2 1.390(6) .
C23 C24 1.498(6) .
C16 C17 1.393(6) .
C16 C21 1.396(7) .
C16 C8 1.486(6) .
C8 C9 1.377(6) .
C8 C7 1.380(6) .
C2 C1 1.380(6) .
C2 H2 0.9300 .
C5 C4 1.378(6) .
C5 H5 0.9300 .
C10 C9 1.380(6) .
C1 H1 0.9300 .
C4 H4 0.9300 .
C17 C18 1.386(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C9 H9 0.9300 .
C24 C25 1.360(7) .
C24 C26 1.364(7) .
C20 C21 1.383(6) .
C20 H20 0.9300 .
C7 H7 0.9300 .
C21 H21 0.9300 .
C15 C14 1.393(7) .
C15 H15 0.9300 .
C12 C13 1.384(7) .
C12 H12 0.9300 .
C14 H14 0.9300 .
C13 H13 0.9300 .
C25 C26 1.386(8) 5_567
C25 H25 0.9300 .
C26 C25 1.386(8) 5_567
C26 H26 0.9300 .
