#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:46:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179935 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/30/7023093.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_7023093
loop_
_publ_author_name
'Gong, Yun'
'Shi, Hui-Fang'
'Hao, Zhi'
'Sun, Jun-Liang'
'Lin, Jian-Hua'
_publ_section_title
;
 Two novel Co(II) coordination polymers based on
 1,4-bis(3-pyridylaminomethyl)benzene as electrocatalysts for oxygen
 evolution from water.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12252
_journal_page_last               12259
_journal_paper_doi               10.1039/c3dt50697e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C52 H46 Co2 N10 O15'
_chemical_formula_weight         1168.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                91.708(13)
_cell_angle_beta                 105.436(13)
_cell_angle_gamma                109.670(11)
_cell_formula_units_Z            1
_cell_length_a                   8.792(8)
_cell_length_b                   10.423(10)
_cell_length_c                   16.322(16)
_cell_measurement_reflns_used    1739
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.072
_cell_measurement_theta_min      2.601
_cell_volume                     1346(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6552
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.1288
_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)+(0.1257P)²+31.2190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3744
_refine_ls_wR_factor_ref         0.3911
_reflns_number_gt                3127
_reflns_number_total             4627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50697e.txt
_cod_data_source_block           120407d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7023093
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.3286(2) 0.31636(16) 0.35110(11) 0.0237(5) Uani 1 1 d . . .
N1 N 0.940(2) 0.7120(15) 0.0599(9) 0.063(4) Uani 1 1 d . . .
N2 N 1.1312(13) 0.2685(11) 0.4152(7) 0.033(2) Uani 1 1 d . . .
N3 N 0.7447(16) -0.0189(12) 0.4142(8) 0.047(3) Uani 1 1 d . . .
H3 H 0.6563 -0.0290 0.4304 0.056 Uiso 1 1 calc R . .
N4 N 0.4867(13) -0.3415(11) -0.2798(7) 0.033(2) Uani 1 1 d . . .
N5 N 0.4992(17) -0.2633(19) -0.0564(8) 0.070(5) Uani 1 1 d . . .
H5 H 0.6041 -0.2493 -0.0324 0.084 Uiso 1 1 calc R . .
O1 O 1.3724(11) 0.5403(8) 0.3678(6) 0.033(2) Uani 1 1 d . . .
O2 O 1.1925(11) 0.4036(9) 0.2520(6) 0.035(2) Uani 1 1 d . . .
O3 O 1.2446(11) 1.1114(8) 0.3032(5) 0.031(2) Uani 1 1 d . . .
O4 O 1.3992(14) 1.0316(9) 0.4115(6) 0.045(3) Uani 1 1 d . . .
O5 O 0.893(8) 0.604(5) 0.010(3) 0.117(16) Uani 0.75(13) 1 d P A 1
O6 O 0.892(5) 0.809(3) 0.038(3) 0.065(13) Uani 0.75(13) 1 d P A 1
O7 O 1.5063(11) 0.3021(8) 0.4658(5) 0.034(2) Uani 1 1 d . . .
H7B H 1.4830 0.2200 0.4774 0.041 Uiso 1 1 d R . .
H7C H 1.5120 0.3543 0.5083 0.041 Uiso 1 1 d R . .
O5' O 0.85(3) 0.595(18) 0.036(8) 0.117(16) Uani 0.25(13) 1 d P A 2
O6' O 0.94(2) 0.825(13) 0.016(6) 0.11(5) Uani 0.25(13) 1 d P A 2
C1 C 1.2668(17) 0.5226(11) 0.2964(8) 0.028(3) Uani 1 1 d . . .
C2 C 1.2988(15) 1.0185(11) 0.3392(8) 0.027(3) Uani 1 1 d . . .
C3 C 1.2150(15) 0.6422(12) 0.2602(8) 0.028(3) Uani 1 1 d . A .
C4 C 1.2768(17) 0.7694(12) 0.3114(8) 0.028(3) Uani 1 1 d . . .
H4 H 1.3515 0.7826 0.3661 0.034 Uiso 1 1 calc R . .
C5 C 1.2245(15) 0.8791(12) 0.2793(8) 0.028(3) Uani 1 1 d . A .
C6 C 1.1147(17) 0.8613(13) 0.1983(9) 0.036(3) Uani 1 1 d . . .
H6 H 1.0797 0.9319 0.1773 0.043 Uiso 1 1 calc R A .
C7 C 1.058(2) 0.7323(15) 0.1485(9) 0.044(4) Uani 1 1 d . A .
C8 C 1.1043(18) 0.6221(13) 0.1758(8) 0.037(3) Uani 1 1 d . . .
H8 H 1.0648 0.5391 0.1404 0.044 Uiso 1 1 calc R A .
C9 C 0.750(2) -0.1397(15) 0.3665(10) 0.044(4) Uani 1 1 d . . .
H9A H 0.6952 -0.2217 0.3893 0.053 Uiso 1 1 calc R . .
H9B H 0.8673 -0.1307 0.3764 0.053 Uiso 1 1 calc R . .
C10 C 0.393(2) -0.2491(19) -0.0023(9) 0.057(4) Uani 1 1 d . . .
H10A H 0.3515 -0.1752 -0.0184 0.068 Uiso 1 1 calc R . .
H10B H 0.2955 -0.3334 -0.0118 0.068 Uiso 1 1 calc R . .
C11 C 0.6655(17) -0.1589(14) 0.2691(8) 0.034(3) Uani 1 1 d . . .
C12 C 0.6091(19) -0.0660(15) 0.2255(10) 0.043(3) Uani 1 1 d . . .
H12 H 0.6279 0.0177 0.2558 0.051 Uiso 1 1 calc R . .
C13 C 0.525(2) -0.0903(18) 0.1384(10) 0.054(4) Uani 1 1 d . . .
H13 H 0.4911 -0.0231 0.1114 0.065 Uiso 1 1 calc R . .
C14 C 0.491(2) -0.2193(17) 0.0898(10) 0.049(4) Uani 1 1 d . . .
C15 C 0.556(2) -0.3136(17) 0.1348(11) 0.060(5) Uani 1 1 d . . .
H15 H 0.5426 -0.3963 0.1056 0.072 Uiso 1 1 calc R . .
C16 C 0.636(2) -0.2829(16) 0.2209(10) 0.052(4) Uani 1 1 d . . .
H16 H 0.6741 -0.3478 0.2489 0.063 Uiso 1 1 calc R . .
C17 C 1.0034(16) 0.1468(13) 0.3957(8) 0.033(3) Uani 1 1 d . . .
H17 H 1.0011 0.0831 0.3538 0.039 Uiso 1 1 calc R . .
C18 C 0.8730(16) 0.1096(14) 0.4346(8) 0.032(3) Uani 1 1 d . . .
C19 C 0.8731(17) 0.2060(13) 0.4960(9) 0.034(3) Uani 1 1 d . . .
H19 H 0.7868 0.1860 0.5218 0.041 Uiso 1 1 calc R . .
C20 C 1.0100(18) 0.3374(15) 0.5185(9) 0.041(3) Uani 1 1 d . . .
H20 H 1.0155 0.4030 0.5602 0.050 Uiso 1 1 calc R . .
C21 C 1.133(2) 0.3635(15) 0.4766(9) 0.040(3) Uani 1 1 d . . .
H21 H 1.2204 0.4485 0.4904 0.047 Uiso 1 1 calc R . .
C22 C 0.5366(17) -0.3109(14) -0.1962(9) 0.036(3) Uani 1 1 d . . .
H22 H 0.6493 -0.2958 -0.1682 0.043 Uiso 1 1 calc R . .
C23 C 0.4338(18) -0.2988(15) -0.1449(8) 0.038(3) Uani 1 1 d . . .
C24 C 0.2614(18) -0.3311(15) -0.1902(10) 0.042(3) Uani 1 1 d . . .
H24 H 0.1849 -0.3301 -0.1605 0.051 Uiso 1 1 calc R . .
C25 C 0.2063(17) -0.3641(16) -0.2778(10) 0.045(4) Uani 1 1 d . . .
H25 H 0.0933 -0.3833 -0.3074 0.054 Uiso 1 1 calc R . .
C26 C 0.3197(17) -0.3688(14) -0.3223(9) 0.035(3) Uani 1 1 d . . .
H26 H 0.2817 -0.3907 -0.3817 0.042 Uiso 1 1 calc R . .
O8 O 0.485(5) 0.739(4) 0.351(3) 0.048(10) Uani 0.25 1 d P . .
O9 O 0.324(6) 0.551(4) 0.049(3) 0.053(11) Uani 0.25 1 d P . .
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
O3 Co1 O7 95.3(3) 1_545 .
O3 Co1 O2 104.0(3) 1_545 .
O7 Co1 O2 160.6(3) . .
O3 Co1 N2 89.3(4) 1_545 .
O7 Co1 N2 90.5(4) . .
O2 Co1 N2 92.5(4) . .
O3 Co1 N4 84.6(4) 1_545 2_755
O7 Co1 N4 91.0(4) . 2_755
O2 Co1 N4 88.1(4) . 2_755
N2 Co1 N4 173.8(4) . 2_755
O3 Co1 O1 164.0(3) 1_545 .
O7 Co1 O1 100.6(3) . .
O2 Co1 O1 60.1(3) . .
N2 Co1 O1 92.0(4) . .
N4 Co1 O1 93.6(4) 2_755 .
O5' N1 O5 31(8) . .
O5' N1 O6 121(8) . .
O5 N1 O6 122(2) . .
O5' N1 O6' 127(9) . .
O5 N1 O6' 112(5) . .
O6 N1 O6' 27(5) . .
O5' N1 C7 113(7) . .
O5 N1 C7 122(2) . .
O6 N1 C7 116.6(18) . .
O6' N1 C7 120(5) . .
C17 N2 C21 117.8(12) . .
C17 N2 Co1 121.2(9) . .
C21 N2 Co1 121.0(9) . .
C18 N3 C9 124.3(12) . .
C18 N3 H3 117.8 . .
C9 N3 H3 117.8 . .
C22 N4 C26 118.2(11) . .
C22 N4 Co1 120.5(9) . 2_755
C26 N4 Co1 120.5(9) . 2_755
C23 N5 C10 121.8(13) . .
C23 N5 H5 119.1 . .
C10 N5 H5 119.1 . .
C1 O1 Co1 88.3(7) . .
C1 O2 Co1 90.5(7) . .
C2 O3 Co1 126.1(8) . 1_565
Co1 O7 H7B 111.8 . .
Co1 O7 H7C 111.7 . .
H7B O7 H7C 109.6 . .
O1 C1 O2 121.1(10) . .
O1 C1 C3 121.1(10) . .
O2 C1 C3 117.7(11) . .
O4 C2 O3 127.7(11) . .
O4 C2 C5 120.3(10) . .
O3 C2 C5 112.0(11) . .
C4 C3 C8 120.5(11) . .
C4 C3 C1 119.5(11) . .
C8 C3 C1 120.0(11) . .
C3 C4 C5 119.7(11) . .
C3 C4 O8 86.5(14) . 1_655
C5 C4 O8 136.8(16) . 1_655
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
O8 C4 H4 48.3 1_655 .
C6 C5 C4 120.9(11) . .
C6 C5 C2 121.9(11) . .
C4 C5 C2 117.2(11) . .
C5 C6 C7 117.5(11) . .
C5 C6 H6 121.2 . .
C7 C6 H6 121.2 . .
C8 C7 C6 124.4(13) . .
C8 C7 N1 117.5(12) . .
C6 C7 N1 118.1(12) . .
C7 C8 C3 117.0(12) . .
C7 C8 H8 121.5 . .
C3 C8 H8 121.5 . .
N3 C9 C11 114.5(12) . .
N3 C9 H9A 108.6 . .
C11 C9 H9A 108.6 . .
N3 C9 H9B 108.6 . .
C11 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
C14 C10 N5 110.5(14) . .
C14 C10 H10A 109.5 . .
N5 C10 H10A 109.5 . .
C14 C10 H10B 109.5 . .
N5 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C12 C11 C16 116.5(13) . .
C12 C11 C9 124.9(13) . .
C16 C11 C9 118.5(12) . .
C11 C12 C13 123.2(14) . .
C11 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
C12 C13 C14 120.1(15) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 116.4(15) . .
C15 C14 C10 123.3(15) . .
C13 C14 C10 120.3(15) . .
C16 C15 C14 120.2(15) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C11 123.5(15) . .
C15 C16 H16 118.3 . .
C11 C16 H16 118.3 . .
N2 C17 C18 124.0(12) . .
N2 C17 H17 118.0 . .
C18 C17 H17 118.0 . .
N3 C18 C19 119.2(12) . .
N3 C18 C17 122.4(12) . .
C19 C18 C17 118.4(12) . .
C18 C19 C20 118.6(12) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
C21 C20 C19 118.4(13) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
N2 C21 C20 122.8(14) . .
N2 C21 H21 118.6 . .
C20 C21 H21 118.6 . .
N4 C22 C23 125.6(12) . .
N4 C22 H22 117.2 . .
C23 C22 H22 117.2 . .
N5 C23 C24 123.7(13) . .
N5 C23 C22 121.5(13) . .
C24 C23 C22 114.8(12) . .
C25 C24 C23 120.4(13) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 120.0(13) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
N4 C26 C25 120.9(12) . .
N4 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.062(8) 1_545
Co1 O7 2.140(9) .
Co1 O2 2.160(9) .
Co1 N2 2.185(11) .
Co1 N4 2.190(11) 2_755
Co1 O1 2.230(8) .
N1 O5' 1.20(17) .
N1 O5 1.24(5) .
N1 O6 1.24(3) .
N1 O6' 1.39(10) .
N1 C7 1.498(19) .
N2 C17 1.341(16) .
N2 C21 1.381(17) .
N3 C18 1.391(17) .
N3 C9 1.482(18) .
N3 H3 0.8600 .
N4 C22 1.310(17) .
N4 C26 1.372(17) .
N4 Co1 2.190(11) 2_755
N5 C23 1.391(18) .
N5 C10 1.49(2) .
N5 H5 0.8600 .
O1 C1 1.245(15) .
O2 C1 1.280(14) .
O3 C2 1.306(14) .
O3 Co1 2.062(8) 1_565
O4 C2 1.242(16) .
O7 H7B 0.8499 .
O7 H7C 0.8500 .
C1 C3 1.547(16) .
C2 C5 1.560(16) .
C3 C4 1.400(17) .
C3 C8 1.421(18) .
C4 C5 1.434(17) .
C4 O8 1.91(4) 1_655
C4 H4 0.9300 .
C5 C6 1.378(18) .
C6 C7 1.409(19) .
C6 H6 0.9300 .
C7 C8 1.391(19) .
C8 H8 0.9300 .
C9 C11 1.540(19) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C14 1.48(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.37(2) .
C11 C16 1.40(2) .
C12 C13 1.39(2) .
C12 H12 0.9300 .
C13 C14 1.44(2) .
C13 H13 0.9300 .
C14 C15 1.42(2) .
C15 C16 1.37(2) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.405(18) .
C17 H17 0.9300 .
C18 C19 1.397(18) .
C19 C20 1.444(19) .
C19 H19 0.9300 .
C20 C21 1.38(2) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.418(18) .
C22 H22 0.9300 .
C23 C24 1.42(2) .
C24 C25 1.37(2) .
C24 H24 0.9300 .
C25 C26 1.393(19) .
C25 H25 0.9300 .
C26 H26 0.9300 .
O8 C4 1.91(4) 1_455
