#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:37:18 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348392.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_4348392
loop_
_publ_author_name
'Wang, Xiuli'
'Le, Mao'
'Lin, Hong-Yan'
'Luan, Jian'
'Liu, Guo-Cheng'
'Sui, Fang-Fang'
'Chang, Zhi-Han'
_publ_section_title
;
 Assembly, structures, photophysical properties and photocatalytic
 activities of a series of coordination polymers constructed from
 semi-rigid bis-pyridyl-bis-amide and benzenetricarboxylic acid
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              373
_journal_paper_doi               10.1039/C4QI00218K
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C31 H28 Co N4 O12'
_chemical_formula_weight         707.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2014-05-25 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                96.493(3)
_cell_angle_beta                 102.803(3)
_cell_angle_gamma                105.101(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0522(16)
_cell_length_b                   11.4431(18)
_cell_length_c                   15.205(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.40
_cell_volume                     1619.3(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8304
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0443
_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)+(0.1089P)²+0.3836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                4979
_reflns_number_total             5671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00218k2.cif
_cod_data_source_block           lm-6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4348392
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
Co1 Co 0.40212(3) 0.11698(3) 0.54724(2) 0.01878(15) Uani 1 1 d .
N1 N 0.4130(2) 0.0150(2) 0.65701(16) 0.0285(5) Uani 1 1 d .
O1 O 0.1955(2) 0.11733(19) 0.55189(16) 0.0390(5) Uani 1 1 d .
C1 C 0.3307(3) -0.1000(3) 0.6473(2) 0.0413(8) Uani 1 1 d .
H1A H 0.2661 -0.1359 0.5907 0.050 Uiso 1 1 calc R
O1W O 0.0341(4) 0.8317(3) 0.7992(2) 0.0841(10) Uani 1 1 d .
H1WA H 0.0220 0.7719 0.7567 0.101 Uiso 1 1 d R
H1WB H 0.0510 0.8974 0.7771 0.101 Uiso 1 1 d R
O2 O 0.3562(2) 0.28161(19) 0.63768(14) 0.0341(5) Uani 1 1 d .
N2 N 0.4171(3) -0.7704(2) 1.44354(16) 0.0287(5) Uani 1 1 d .
C2 C 0.3352(4) -0.1684(3) 0.7153(2) 0.0452(9) Uani 1 1 d .
H2A H 0.2756 -0.2486 0.7045 0.054 Uiso 1 1 calc R
O2W O -0.0150(5) 0.0908(5) 0.3722(3) 0.1400(19) Uani 1 1 d .
H2WA H -0.0824 0.0348 0.3811 0.168 Uiso 1 1 d R
H2WB H 0.0523 0.1129 0.4212 0.168 Uiso 1 1 d R
O3 O 0.1905(2) 0.5988(2) 0.80031(17) 0.0476(6) Uani 1 1 d .
N3 N 0.4256(3) -0.1881(2) 0.87009(17) 0.0431(7) Uani 1 1 d .
H3A H 0.3562 -0.2550 0.8576 0.052 Uiso 1 1 calc R
C3 C 0.4292(3) -0.1173(3) 0.80047(19) 0.0340(7) Uani 1 1 d .
O3W O -0.1122(9) 0.9313(8) 0.9187(6) 0.280(5) Uani 1 1 d .
H3WA H -0.1858 0.8771 0.9225 0.335 Uiso 1 1 d R
H3WB H -0.0695 0.8959 0.8867 0.335 Uiso 1 1 d R
O4 O -0.0363(3) 0.5948(2) 0.74625(18) 0.0505(6) Uani 1 1 d .
N4 N 0.4514(3) -0.5277(2) 1.25605(17) 0.0372(6) Uani 1 1 d .
H4B H 0.5130 -0.4568 1.2784 0.045 Uiso 1 1 calc R
C4 C 0.5185(4) 0.0007(3) 0.8114(2) 0.0420(8) Uani 1 1 d .
H4A H 0.5864 0.0377 0.8666 0.050 Uiso 1 1 calc R
O4W O 0.118(2) 1.0349(15) 0.898(2) 0.92(4) Uani 1 1 d .
H4WA H 0.0640 1.0528 0.9293 1.099 Uiso 1 1 d R
H4WB H 0.1980 1.0415 0.9346 1.099 Uiso 1 1 d R
O5 O -0.38620(19) 0.19672(17) 0.59708(13) 0.0271(4) Uani 1 1 d .
C5 C 0.5050(4) 0.0619(3) 0.7393(2) 0.0394(7) Uani 1 1 d .
H5A H 0.5641 0.1421 0.7481 0.047 Uiso 1 1 calc R
O6 O -0.3157(2) 0.03725(17) 0.55070(13) 0.0311(5) Uani 1 1 d .
C6 C 0.5174(4) -0.1644(3) 0.9542(2) 0.0432(8) Uani 1 1 d .
O7 O 0.6280(3) -0.0808(2) 0.97894(18) 0.0630(8) Uani 1 1 d .
C7 C 0.4763(4) -0.2563(3) 1.0145(2) 0.0416(8) Uani 1 1 d .
O8 O 0.2872(4) -0.6413(2) 1.12557(17) 0.0711(9) Uani 1 1 d .
C8 C 0.3385(4) -0.2886(3) 1.0313(2) 0.0407(8) Uani 1 1 d .
C9 C 0.2319(4) -0.2326(3) 1.0008(2) 0.0498(9) Uani 1 1 d .
H9A H 0.2501 -0.1710 0.9663 0.060 Uiso 1 1 calc R
C10 C 0.1034(5) -0.2657(4) 1.0203(3) 0.0659(11) Uani 1 1 d .
H10A H 0.0353 -0.2268 0.9991 0.079 Uiso 1 1 calc R
C11 C 0.0727(6) -0.3581(4) 1.0722(3) 0.0739(13) Uani 1 1 d .
H11A H -0.0156 -0.3808 1.0851 0.089 Uiso 1 1 calc R
C12 C 0.1719(5) -0.4142(4) 1.1032(3) 0.0595(10) Uani 1 1 d .
H12A H 0.1505 -0.4753 1.1377 0.071 Uiso 1 1 calc R
C13 C 0.3072(4) -0.3827(3) 1.0848(2) 0.0439(8) Uani 1 1 d .
C14 C 0.4157(4) -0.4372(3) 1.1201(2) 0.0444(8) Uani 1 1 d .
C15 C 0.5478(4) -0.3995(3) 1.1062(2) 0.0543(10) Uani 1 1 d .
H15A H 0.6177 -0.4345 1.1316 0.065 Uiso 1 1 calc R
C16 C 0.5792(4) -0.3074(3) 1.0536(2) 0.0530(10) Uani 1 1 d .
H16A H 0.6704 -0.2809 1.0452 0.064 Uiso 1 1 calc R
C17 C 0.3766(4) -0.5466(3) 1.1661(2) 0.0449(8) Uani 1 1 d .
C18 C 0.4368(3) -0.6134(3) 1.3154(2) 0.0312(6) Uani 1 1 d .
C19 C 0.3387(4) -0.7289(3) 1.2930(2) 0.0450(8) Uani 1 1 d .
H19A H 0.2771 -0.7566 1.2345 0.054 Uiso 1 1 calc R
C20 C 0.3331(3) -0.8024(3) 1.3582(2) 0.0412(8) Uani 1 1 d .
H20A H 0.2662 -0.8798 1.3418 0.049 Uiso 1 1 calc R
C21 C 0.5149(4) -0.6594(3) 1.4638(2) 0.0367(7) Uani 1 1 d .
H21A H 0.5771 -0.6350 1.5222 0.044 Uiso 1 1 calc R
C22 C 0.5277(4) -0.5796(3) 1.4022(2) 0.0374(7) Uani 1 1 d .
H22A H 0.5973 -0.5036 1.4194 0.045 Uiso 1 1 calc R
C23 C 0.2290(3) 0.2183(3) 0.60632(19) 0.0272(6) Uani 1 1 d .
C24 C 0.1108(3) 0.2606(2) 0.63099(19) 0.0261(6) Uani 1 1 d .
C25 C -0.0300(3) 0.1855(3) 0.60141(19) 0.0271(6) Uani 1 1 d .
H25A H -0.0504 0.1066 0.5683 0.033 Uiso 1 1 calc R
C26 C -0.1396(3) 0.2266(2) 0.62057(17) 0.0235(5) Uani 1 1 d .
C27 C -0.2918(3) 0.1466(2) 0.58672(17) 0.0212(5) Uani 1 1 d .
C28 C -0.1094(3) 0.3450(2) 0.66948(19) 0.0266(6) Uani 1 1 d .
H28A H -0.1833 0.3742 0.6807 0.032 Uiso 1 1 calc R
C29 C 0.0303(3) 0.4192(2) 0.70146(19) 0.0276(6) Uani 1 1 d .
C30 C 0.0695(3) 0.5466(3) 0.7546(2) 0.0329(7) Uani 1 1 d .
C31 C 0.1401(3) 0.3761(3) 0.68273(19) 0.0287(6) Uani 1 1 d .
H31A H 0.2341 0.4255 0.7052 0.034 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
O5 Co1 O6 123.41(8) 1_655 2_556
O5 Co1 O1 147.67(8) 1_655 .
O6 Co1 O1 88.90(8) 2_556 .
O5 Co1 N1 87.66(8) 1_655 .
O6 Co1 N1 93.17(9) 2_556 .
O1 Co1 N1 89.63(9) . .
O5 Co1 N2 85.74(8) 1_655 1_564
O6 Co1 N2 90.63(9) 2_556 1_564
O1 Co1 N2 95.86(9) . 1_564
N1 Co1 N2 173.39(9) . 1_564
O5 Co1 O2 90.37(7) 1_655 .
O6 Co1 O2 145.98(7) 2_556 .
O1 Co1 O2 57.54(7) . .
N1 Co1 O2 92.05(8) . .
N2 Co1 O2 87.80(8) 1_564 .
C1 N1 C5 115.6(2) . .
C1 N1 Co1 122.27(19) . .
C5 N1 Co1 122.08(19) . .
C23 O1 Co1 97.67(17) . .
N1 C1 C2 124.0(3) . .
C23 O2 Co1 83.59(16) . .
C20 N2 C21 116.0(2) . .
C20 N2 Co1 124.28(19) . 1_546
C21 N2 Co1 119.75(19) . 1_546
C1 C2 C3 119.4(3) . .
C6 N3 C3 128.3(3) . .
C2 C3 C4 117.5(3) . .
C2 C3 N3 117.8(3) . .
C4 C3 N3 124.7(3) . .
C17 N4 C18 126.1(3) . .
C5 C4 C3 118.6(3) . .
C27 O5 Co1 124.88(17) . 1_455
N1 C5 C4 124.7(3) . .
C27 O6 Co1 157.30(18) . 2_556
O7 C6 N3 123.9(3) . .
O7 C6 C7 121.6(3) . .
N3 C6 C7 114.4(3) . .
C16 C7 C8 121.0(3) . .
C16 C7 C6 116.7(3) . .
C8 C7 C6 122.3(3) . .
C9 C8 C7 124.6(3) . .
C9 C8 C13 117.5(3) . .
C7 C8 C13 117.9(3) . .
C10 C9 C8 122.0(3) . .
C9 C10 C11 120.4(4) . .
C12 C11 C10 119.8(4) . .
C11 C12 C13 121.9(4) . .
C12 C13 C14 122.8(3) . .
C12 C13 C8 118.4(4) . .
C14 C13 C8 118.7(3) . .
C15 C14 C13 121.5(3) . .
C15 C14 C17 120.0(3) . .
C13 C14 C17 118.3(3) . .
C14 C15 C16 120.1(4) . .
C7 C16 C15 120.6(4) . .
O8 C17 N4 124.3(3) . .
O8 C17 C14 121.8(3) . .
N4 C17 C14 113.9(3) . .
C22 C18 C19 117.5(3) . .
C22 C18 N4 117.5(3) . .
C19 C18 N4 125.0(3) . .
C20 C19 C18 119.2(3) . .
N2 C20 C19 124.4(3) . .
N2 C21 C22 123.3(3) . .
C18 C22 C21 119.6(3) . .
O2 C23 O1 121.2(3) . .
O2 C23 C24 121.1(3) . .
O1 C23 C24 117.7(2) . .
C31 C24 C25 119.0(2) . .
C31 C24 C23 120.2(2) . .
C25 C24 C23 120.9(2) . .
C26 C25 C24 120.8(2) . .
C25 C26 C28 119.6(2) . .
C25 C26 C27 120.8(2) . .
C28 C26 C27 119.6(2) . .
O6 C27 O5 125.0(2) . .
O6 C27 C26 118.6(2) . .
O5 C27 C26 116.4(2) . .
C29 C28 C26 120.1(2) . .
C28 C29 C31 119.7(2) . .
C28 C29 C30 122.6(3) . .
C31 C29 C30 117.7(2) . .
O3 C30 O4 124.5(3) . .
O3 C30 C29 121.3(3) . .
O4 C30 C29 114.2(3) . .
C24 C31 C29 120.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.0129(18) 1_655
Co1 O6 2.0299(19) 2_556
Co1 O1 2.095(2) .
Co1 N1 2.142(2) .
Co1 N2 2.153(2) 1_564
Co1 O2 2.409(2) .
N1 C1 1.331(4) .
N1 C5 1.336(4) .
O1 C23 1.261(4) .
C1 C2 1.366(4) .
O2 C23 1.247(3) .
N2 C20 1.332(4) .
N2 C21 1.342(4) .
N2 Co1 2.153(2) 1_546
C2 C3 1.382(4) .
O3 C30 1.213(4) .
N3 C6 1.353(4) .
N3 C3 1.405(4) .
C3 C4 1.382(4) .
O4 C30 1.309(4) .
N4 C17 1.369(4) .
N4 C18 1.406(4) .
C4 C5 1.367(4) .
O5 C27 1.258(3) .
O5 Co1 2.0129(18) 1_455
O6 C27 1.246(3) .
O6 Co1 2.0299(19) 2_556
C6 O7 1.213(4) .
C6 C7 1.508(4) .
C7 C16 1.373(5) .
C7 C8 1.426(5) .
O8 C17 1.208(4) .
C8 C9 1.406(5) .
C8 C13 1.435(4) .
C9 C10 1.357(6) .
C10 C11 1.400(6) .
C11 C12 1.350(6) .
C12 C13 1.412(5) .
C13 C14 1.427(5) .
C14 C15 1.356(5) .
C14 C17 1.508(4) .
C15 C16 1.407(4) .
C18 C22 1.377(4) .
C18 C19 1.381(4) .
C19 C20 1.372(4) .
C21 C22 1.383(4) .
C23 C24 1.498(4) .
C24 C31 1.383(4) .
C24 C25 1.393(4) .
C25 C26 1.379(4) .
C26 C28 1.392(4) .
C26 C27 1.503(4) .
C28 C29 1.383(4) .
C29 C31 1.390(4) .
C29 C30 1.492(4) .
