#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:57:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180524 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/93/7219389.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_7219389
loop_
_publ_author_name
'zhang, xiutang'
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Xinzheng'
'Zhao, Xian'
_publ_section_title
;
 Syntheses, Structures, Topologies, and Luminescence Properties of Four
 Coordination Polymers Based on Bifunctional 6-(4-pyridyl)-terephthalic
 Acid and Bis(imidazole) Bridging Linkers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13501F
_journal_year                    2015
_chemical_formula_sum            'C66 H56 Co2 N10 O11'
_chemical_formula_weight         1283.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0742(11)
_cell_length_b                   19.7770(14)
_cell_length_c                   21.3225(15)
_cell_measurement_reflns_used    246
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.47
_cell_volume                     6136.9(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15786
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0950P)²+23.5259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                4086
_reflns_number_total             5386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13501f2.cif
_cod_data_source_block           x
_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/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219389
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 0.04288(3) 0.21530(2) 0.519815(19) 0.02668(12) Uani 1 1 d .
N1 N 0.06074(18) 0.24264(16) 0.92841(13) 0.0314(7) Uani 1 1 d .
N2 N 0.0575(2) 0.32010(16) 0.49607(14) 0.0392(8) Uani 1 1 d .
N3 N 0.0417(2) 0.41514(18) 0.44008(17) 0.0527(9) Uani 1 1 d .
N4 N 0.4792(3) 0.48270(17) 0.07477(16) 0.0498(9) Uani 1 1 d .
N5 N 0.5358(2) 0.38706(16) 0.05003(14) 0.0370(7) Uani 1 1 d .
O1 O 0.45272(17) 0.29161(14) 0.92778(12) 0.0429(7) Uani 1 1 d .
O2 O 0.32955(18) 0.35786(14) 0.91654(12) 0.0448(7) Uani 1 1 d .
O3 O 0.28080(16) 0.21648(14) 0.59467(11) 0.0387(6) Uani 1 1 d .
O4 O 0.14053(15) 0.23163(14) 0.60928(11) 0.0378(6) Uani 1 1 d .
O5 O 0.15402(16) 0.18832(14) 0.47838(12) 0.0355(6) Uani 1 1 d .
H5A H 0.199(3) 0.194(2) 0.511(2) 0.053 Uiso 1 1 d .
H5B H 0.167(3) 0.222(2) 0.454(2) 0.053 Uiso 1 1 d .
C1 C 0.0378(2) 0.27903(19) 0.87390(17) 0.0359(9) Uani 1 1 d .
H1 H -0.0201 0.2989 0.8623 0.043 Uiso 1 1 calc R
C2 C 0.0949(2) 0.28882(19) 0.83373(17) 0.0360(9) Uani 1 1 d .
H2 H 0.0746 0.3136 0.7956 0.043 Uiso 1 1 calc R
C3 C 0.1827(2) 0.26167(17) 0.85018(15) 0.0261(7) Uani 1 1 d .
C4 C 0.2077(2) 0.22472(18) 0.90771(16) 0.0332(8) Uani 1 1 d .
H4 H 0.2658 0.2053 0.9211 0.040 Uiso 1 1 calc R
C5 C 0.1461(2) 0.21702(19) 0.94467(16) 0.0338(9) Uani 1 1 d .
H5 H 0.1646 0.1926 0.9832 0.041 Uiso 1 1 calc R
C6 C 0.2446(2) 0.26699(17) 0.80659(15) 0.0265(7) Uani 1 1 d .
C7 C 0.2109(2) 0.24954(17) 0.74169(14) 0.0265(8) Uani 1 1 d .
H7 H 0.1492 0.2382 0.7263 0.032 Uiso 1 1 calc R
C8 C 0.2666(2) 0.24852(17) 0.69880(15) 0.0266(7) Uani 1 1 d .
C9 C 0.3594(2) 0.2651(2) 0.72295(16) 0.0344(9) Uani 1 1 d .
H9 H 0.3985 0.2634 0.6957 0.041 Uiso 1 1 calc R
C10 C 0.3931(2) 0.2839(2) 0.78659(17) 0.0364(9) Uani 1 1 d .
H10 H 0.4549 0.2950 0.8017 0.044 Uiso 1 1 calc R
C11 C 0.3373(2) 0.28682(17) 0.82922(15) 0.0272(8) Uani 1 1 d .
C12 C 0.3763(2) 0.31531(18) 0.89750(15) 0.0302(8) Uani 1 1 d .
C13 C 0.2269(2) 0.23109(17) 0.62858(15) 0.0262(7) Uani 1 1 d .
C14 C 0.1141(3) 0.3684(2) 0.5307(2) 0.0546(12) Uani 1 1 d .
H14 H 0.1532 0.3622 0.5720 0.066 Uiso 1 1 calc R
C15 C 0.1055(3) 0.4266(2) 0.4967(2) 0.0647(14) Uani 1 1 d .
H15 H 0.1371 0.4667 0.5097 0.078 Uiso 1 1 calc R
C16 C 0.0155(3) 0.3508(2) 0.44165(19) 0.0459(10) Uani 1 1 d .
H16 H -0.0278 0.3299 0.4080 0.055 Uiso 1 1 calc R
C17 C 0.0111(3) 0.4625(3) 0.3865(2) 0.0676(14) Uani 1 1 d .
H17A H 0.0008 0.5063 0.4038 0.081 Uiso 1 1 calc R
H17B H -0.0471 0.4469 0.3589 0.081 Uiso 1 1 calc R
C18 C 0.10718(18) 0.41517(12) 0.31444(14) 0.0744(15) Uani 1 1 d G
H18 H 0.0867 0.3721 0.3212 0.089 Uiso 1 1 calc R
C23 C 0.0803(2) 0.47057(15) 0.34516(16) 0.0593(12) Uani 1 1 d G
C22 C 0.1109(3) 0.53496(13) 0.33510(19) 0.134(2) Uani 1 1 d GU
H22 H 0.0929 0.5720 0.3557 0.161 Uiso 1 1 calc R
C21 C 0.1684(3) 0.54395(13) 0.2943(2) 0.139(2) Uani 1 1 d GU
H21 H 0.1889 0.5870 0.2876 0.167 Uiso 1 1 calc R
C20 C 0.1953(2) 0.48856(16) 0.26359(17) 0.0588(12) Uani 1 1 d G
C19 C 0.1647(2) 0.42417(13) 0.27365(15) 0.0653(13) Uani 1 1 d G
H19 H 0.1827 0.3871 0.2531 0.078 Uiso 1 1 calc R
C29 C 0.2933(2) 0.44388(11) 0.19280(14) 0.131(2) Uani 1 1 d GU
H29 H 0.2840 0.4002 0.2061 0.158 Uiso 1 1 calc R
C24 C 0.2549(2) 0.49865(13) 0.21702(15) 0.0557(12) Uani 1 1 d G
C25 C 0.2687(2) 0.56387(11) 0.19719(16) 0.0661(13) Uani 1 1 d G
H25 H 0.2430 0.6005 0.2134 0.079 Uiso 1 1 calc R
C26 C 0.3209(2) 0.57433(12) 0.15313(16) 0.0632(13) Uani 1 1 d G
H26 H 0.3302 0.6180 0.1399 0.076 Uiso 1 1 calc R
C27 C 0.3594(3) 0.51955(15) 0.12890(17) 0.0629(13) Uani 1 1 d G
C28 C 0.3456(2) 0.45433(13) 0.14873(16) 0.131(2) Uani 1 1 d GU
H28 H 0.3713 0.4177 0.1325 0.157 Uiso 1 1 calc R
C30 C 0.4114(4) 0.5356(2) 0.0771(2) 0.0673(13) Uani 1 1 d .
H30A H 0.3677 0.5392 0.0348 0.081 Uiso 1 1 calc R
H30B H 0.4425 0.5787 0.0870 0.081 Uiso 1 1 calc R
C31 C 0.5673(4) 0.4794(2) 0.1112(2) 0.0746(17) Uani 1 1 d .
H31 H 0.5978 0.5115 0.1410 0.090 Uiso 1 1 calc R
C32 C 0.6023(3) 0.4208(2) 0.0960(2) 0.0664(15) Uani 1 1 d .
H32 H 0.6620 0.4055 0.1137 0.080 Uiso 1 1 calc R
C33 C 0.4642(3) 0.42722(19) 0.03832(18) 0.0385(9) Uani 1 1 d .
H33 H 0.4090 0.4179 0.0079 0.046 Uiso 1 1 calc R
O1W O 0.1830(9) 0.5968(7) 0.4769(6) 0.165(5) Uani 0.50 1 d PG
H1WA H 0.1961 0.6317 0.4579 0.248 Uiso 0.50 1 d PG
H1WB H 0.2099 0.5626 0.4662 0.248 Uiso 0.50 1 d PG
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 Co1 O4 173.71(11) 8_455 .
O1 Co1 N5 98.66(11) 8_455 8_456
O4 Co1 N5 87.15(11) . 8_456
O1 Co1 O5 89.05(10) 8_455 .
O4 Co1 O5 88.57(9) . .
N5 Co1 O5 89.68(11) 8_456 .
O1 Co1 N2 85.60(11) 8_455 .
O4 Co1 N2 88.58(11) . .
N5 Co1 N2 175.73(11) 8_456 .
O5 Co1 N2 90.22(11) . .
O1 Co1 N1 96.59(10) 8_455 2_556
O4 Co1 N1 85.87(9) . 2_556
N5 Co1 N1 89.07(12) 8_456 2_556
O5 Co1 N1 174.35(9) . 2_556
N2 Co1 N1 90.62(12) . 2_556
C1 N1 C5 116.3(3) . .
C1 N1 Co1 120.8(2) . 2_556
C5 N1 Co1 122.4(2) . 2_556
C16 N2 C14 104.1(3) . .
C16 N2 Co1 126.4(3) . .
C14 N2 Co1 129.3(3) . .
C16 N3 C15 106.5(4) . .
C16 N3 C17 126.6(4) . .
C15 N3 C17 126.8(4) . .
C33 N4 C31 106.8(4) . .
C33 N4 C30 126.3(4) . .
C31 N4 C30 126.9(4) . .
C33 N5 C32 104.6(3) . .
C33 N5 Co1 128.3(2) . 8
C32 N5 Co1 126.1(3) . 8
C12 O1 Co1 142.8(2) . 8_556
C13 O4 Co1 135.5(2) . .
Co1 O5 H5A 100(3) . .
Co1 O5 H5B 111(3) . .
H5A O5 H5B 98(4) . .
N1 C1 C2 123.7(3) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 119.9(3) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 116.5(3) . .
C2 C3 C6 122.0(3) . .
C4 C3 C6 121.3(3) . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 123.8(3) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C7 C6 C11 118.9(3) . .
C7 C6 C3 118.7(3) . .
C11 C6 C3 122.3(3) . .
C6 C7 C8 122.1(3) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C7 C8 C9 118.1(3) . .
C7 C8 C13 120.5(3) . .
C9 C8 C13 121.4(3) . .
C10 C9 C8 120.3(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 121.9(3) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C10 C11 C6 118.6(3) . .
C10 C11 C12 119.4(3) . .
C6 C11 C12 122.0(3) . .
O2 C12 O1 127.8(3) . .
O2 C12 C11 117.0(3) . .
O1 C12 C11 115.2(3) . .
O3 C13 O4 125.7(3) . .
O3 C13 C8 118.6(3) . .
O4 C13 C8 115.7(3) . .
C15 C14 N2 110.3(4) . .
C15 C14 H14 124.8 . .
N2 C14 H14 124.8 . .
C14 C15 N3 106.5(4) . .
C14 C15 H15 126.7 . .
N3 C15 H15 126.7 . .
N2 C16 N3 112.5(4) . .
N2 C16 H16 123.7 . .
N3 C16 H16 123.7 . .
N3 C17 C23 113.1(4) . .
N3 C17 H17A 109.0 . .
C23 C17 H17A 109.0 . .
N3 C17 H17B 109.0 . .
C23 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
C23 C18 C19 120.0 . .
C23 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C23 C22 120.0 . .
C18 C23 C17 120.8(3) . .
C22 C23 C17 119.0(3) . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 C24 120.0(2) . .
C19 C20 C24 119.9(2) . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C24 C29 C28 120.0 . .
C24 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C24 C25 120.0 . .
C29 C24 C20 121.09(19) . .
C25 C24 C20 118.88(19) . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 C30 123.5(2) . .
C26 C27 C30 116.4(2) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
N4 C30 C27 111.4(3) . .
N4 C30 H30A 109.4 . .
C27 C30 H30A 109.4 . .
N4 C30 H30B 109.4 . .
C27 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C32 C31 N4 106.8(4) . .
C32 C31 H31 126.6 . .
N4 C31 H31 126.6 . .
C31 C32 N5 109.3(4) . .
C31 C32 H32 125.4 . .
N5 C32 H32 125.4 . .
N5 C33 N4 112.5(3) . .
N5 C33 H33 123.8 . .
N4 C33 H33 123.8 . .
H1WA O1W H1WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.080(2) 8_455
Co1 O4 2.109(2) .
Co1 N5 2.135(3) 8_456
Co1 O5 2.155(2) .
Co1 N2 2.158(3) .
Co1 N1 2.202(3) 2_556
N1 C1 1.334(4) .
N1 C5 1.341(4) .
N1 Co1 2.202(3) 2_556
N2 C16 1.316(5) .
N2 C14 1.364(5) .
N3 C16 1.336(5) .
N3 C15 1.352(6) .
N3 C17 1.456(6) .
N4 C33 1.330(5) .
N4 C31 1.354(6) .
N4 C30 1.472(6) .
N5 C33 1.311(5) .
N5 C32 1.377(5) .
N5 Co1 2.135(3) 8
O1 C12 1.255(4) .
O1 Co1 2.080(2) 8_556
O2 C12 1.233(4) .
O3 C13 1.254(4) .
O4 C13 1.259(4) .
O5 H5A 0.84(4) .
O5 H5B 0.91(4) .
C1 C2 1.378(5) .
C1 H1 0.9300 .
C2 C3 1.386(5) .
C2 H2 0.9300 .
C3 C4 1.393(5) .
C3 C6 1.482(4) .
C4 C5 1.374(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.388(4) .
C6 C11 1.410(4) .
C7 C8 1.393(4) .
C7 H7 0.9300 .
C8 C9 1.398(4) .
C8 C13 1.500(4) .
C9 C10 1.370(5) .
C9 H9 0.9300 .
C10 C11 1.390(5) .
C10 H10 0.9300 .
C11 C12 1.528(4) .
C14 C15 1.348(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C23 1.540(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C23 1.3900 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C23 C22 1.3900 .
C22 C21 1.3900 .
C22 H22 0.9300 .
C21 C20 1.3900 .
C21 H21 0.9300 .
C20 C19 1.3900 .
C20 C24 1.516(3) .
C19 H19 0.9300 .
C29 C24 1.3900 .
C29 C28 1.3900 .
C29 H29 0.9300 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 C30 1.545(5) .
C28 H28 0.9300 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.349(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 H33 0.9300 .
O1W H1WA 0.8501 .
O1W H1WB 0.8498 .
