#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214724.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_7214724
loop_
_publ_author_name
'Qin, Jie'
'Qin, Na'
'Geng, Cui-Hong'
'Ma, Jian-Ping'
'Liu, Qi-Kui'
'Wu, Dan'
'Zhao, Chao-Wei'
'Dong, Yu-Bin'
_publ_section_title
;
 Coordination polymer-templated photoinduced [2 + 2] dimerization of
 pyridine-based derivative
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8499
_journal_paper_doi               10.1039/c2ce25561h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C30 H24 Co N4 O8'
_chemical_formula_weight         627.46
_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                108.832(2)
_cell_angle_beta                 104.851(2)
_cell_angle_gamma                107.612(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3646(15)
_cell_length_b                   9.7689(18)
_cell_length_c                   9.8696(18)
_cell_measurement_reflns_used    2666
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.129
_cell_measurement_theta_min      2.371
_cell_volume                     669.2(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3539
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_correction_T_min  0.8220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+0.3476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2331
_reflns_number_total             2449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25561h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214724
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
C1 C 0.7516(3) -0.0213(3) 0.3673(2) 0.0282(4) Uani 1 1 d .
C2 C 0.6068(3) -0.0072(3) 0.2651(3) 0.0313(5) Uani 1 1 d .
H2 H 0.5546 -0.0756 0.1595 0.038 Uiso 1 1 calc R
C3 C 0.5450(3) 0.1032(3) 0.3192(2) 0.0281(4) Uani 1 1 d .
C4 C 0.4014(3) 0.1232(3) 0.2070(2) 0.0309(5) Uani 1 1 d .
C5 C 0.6164(3) 0.2055(2) 0.4831(2) 0.0280(4) Uani 1 1 d .
C6 C 0.7498(3) 0.1857(2) 0.5837(2) 0.0276(4) Uani 1 1 d .
C7 C 0.8220(3) 0.2783(3) 0.7446(3) 0.0345(5) Uani 1 1 d .
H7 H 0.9100 0.2638 0.8108 0.041 Uiso 1 1 calc R
C8 C 0.7612(4) 0.3908(3) 0.8035(3) 0.0417(6) Uani 1 1 d .
H8 H 0.8080 0.4522 0.9105 0.050 Uiso 1 1 calc R
C9 C 0.6305(3) 0.4145(3) 0.7055(3) 0.0436(6) Uani 1 1 d .
H9 H 0.5913 0.4917 0.7470 0.052 Uiso 1 1 calc R
C10 C 0.5601(3) 0.3240(3) 0.5483(3) 0.0369(5) Uani 1 1 d .
H10 H 0.4736 0.3410 0.4833 0.044 Uiso 1 1 calc R
H4A H -0.1637 -0.1641 0.1278 0.044 Uiso 1 1 d R
H4B H -0.2571 -0.2134 -0.0227 0.044 Uiso 1 1 d R
C11 C 0.1016(3) -0.2662(3) -0.1638(3) 0.0327(5) Uani 1 1 d .
H11 H 0.1697 -0.2404 -0.0613 0.039 Uiso 1 1 calc R
C12 C 0.1033(3) -0.3892(3) -0.2804(3) 0.0328(5) Uani 1 1 d .
H12 H 0.1725 -0.4428 -0.2554 0.039 Uiso 1 1 calc R
C13 C 0.0018(3) -0.4336(2) -0.4355(2) 0.0263(4) Uani 1 1 d .
C14 C -0.0948(3) -0.3448(3) -0.4620(2) 0.0318(5) Uani 1 1 d .
H14 H -0.1645 -0.3683 -0.5633 0.038 Uiso 1 1 calc R
C15 C -0.0875(3) -0.2225(3) -0.3388(2) 0.0302(5) Uani 1 1 d .
H15 H -0.1525 -0.1646 -0.3605 0.036 Uiso 1 1 calc R
Co1 Co 0.0000 0.0000 0.0000 0.02359(15) Uani 1 2 d S
N1 N 0.8123(2) 0.0739(2) 0.5212(2) 0.0292(4) Uani 1 1 d .
H1 H 0.8956 0.0644 0.5846 0.035 Uiso 1 1 calc R
N2 N 0.0078(2) -0.1818(2) -0.1896(2) 0.0275(4) Uani 1 1 d .
O1 O 0.8235(2) -0.1132(2) 0.32168(18) 0.0357(4) Uani 1 1 d .
O2 O 0.4536(2) 0.2403(2) 0.1795(3) 0.0576(6) Uani 1 1 d .
O3 O 0.24126(19) 0.01919(17) 0.15312(17) 0.0301(3) Uani 1 1 d .
O4 O -0.1507(2) -0.18780(18) 0.04102(17) 0.0313(3) 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'
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 C1 N1 119.81(18) . .
O1 C1 C2 124.0(2) . .
N1 C1 C2 116.18(18) . .
C3 C2 C1 121.5(2) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C5 120.71(19) . .
C2 C3 C4 120.23(19) . .
C5 C3 C4 119.05(18) . .
O2 C4 O3 126.9(2) . .
O2 C4 C3 117.07(19) . .
O3 C4 C3 116.05(19) . .
C6 C5 C10 118.0(2) . .
C6 C5 C3 117.91(19) . .
C10 C5 C3 124.1(2) . .
N1 C6 C7 120.14(19) . .
N1 C6 C5 118.86(19) . .
C7 C6 C5 121.0(2) . .
C8 C7 C6 119.1(2) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C9 120.9(2) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C10 C9 C8 119.9(2) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C5 121.0(2) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
N2 C11 C12 123.7(2) . .
N2 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C11 C12 C13 120.3(2) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 115.86(19) . .
C12 C13 C13 122.0(2) . 2_544
C14 C13 C13 122.1(2) . 2_544
C15 C14 C13 120.2(2) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
N2 C15 C14 123.8(2) . .
N2 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
O3 Co1 O3 180.00(9) . 2
O3 Co1 O4 90.84(6) . 2
O3 Co1 O4 89.16(6) 2 2
O3 Co1 O4 89.16(6) . .
O3 Co1 O4 90.84(6) 2 .
O4 Co1 O4 180.00(7) 2 .
O3 Co1 N2 90.34(6) . .
O3 Co1 N2 89.66(6) 2 .
O4 Co1 N2 93.65(6) 2 .
O4 Co1 N2 86.35(6) . .
O3 Co1 N2 89.66(6) . 2
O3 Co1 N2 90.34(6) 2 2
O4 Co1 N2 86.35(6) 2 2
O4 Co1 N2 93.65(6) . 2
N2 Co1 N2 180.00(10) . 2
C1 N1 C6 124.72(17) . .
C1 N1 H1 117.6 . .
C6 N1 H1 117.6 . .
C11 N2 C15 116.12(18) . .
C11 N2 Co1 121.33(14) . .
C15 N2 Co1 122.46(14) . .
C4 O3 Co1 129.60(14) . .
Co1 O4 H4A 118.1 . .
Co1 O4 H4B 99.1 . .
H4A O4 H4B 102.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.255(3) .
C1 N1 1.356(3) .
C1 C2 1.438(3) .
C2 C3 1.350(3) .
C2 H2 0.9300 .
C3 C5 1.439(3) .
C3 C4 1.519(3) .
C4 O2 1.238(3) .
C4 O3 1.254(3) .
C5 C6 1.399(3) .
C5 C10 1.407(3) .
C6 N1 1.387(3) .
C6 C7 1.398(3) .
C7 C8 1.372(3) .
C7 H7 0.9300 .
C8 C9 1.392(4) .
C8 H8 0.9300 .
C9 C10 1.367(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 N2 1.337(3) .
C11 C12 1.376(3) .
C11 H11 0.9300 .
C12 C13 1.390(3) .
C12 H12 0.9300 .
C13 C14 1.391(3) .
C13 C13 1.481(4) 2_544
C14 C15 1.374(3) .
C14 H14 0.9300 .
C15 N2 1.338(3) .
C15 H15 0.9300 .
Co1 O3 2.1014(14) .
Co1 O3 2.1014(14) 2
Co1 O4 2.1119(16) 2
Co1 O4 2.1119(16) .
Co1 N2 2.1553(17) .
Co1 N2 2.1553(17) 2
N1 H1 0.8600 .
O4 H4A 0.8568 .
O4 H4B 0.8530 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.86 2.13 2.885(2) 146.5 2_756
O4 H4B O2 0.85 1.83 2.662(2) 165.9 2
O4 H4A O1 0.86 1.86 2.711(2) 176.0 1_455
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 C1 C2 C3 -174.3(2) . .
N1 C1 C2 C3 4.7(3) . .
C1 C2 C3 C5 -3.2(3) . .
C1 C2 C3 C4 175.61(19) . .
C2 C3 C4 O2 -104.4(3) . .
C5 C3 C4 O2 74.4(3) . .
C2 C3 C4 O3 76.3(3) . .
C5 C3 C4 O3 -104.9(2) . .
C2 C3 C5 C6 -0.6(3) . .
C4 C3 C5 C6 -179.37(19) . .
C2 C3 C5 C10 179.5(2) . .
C4 C3 C5 C10 0.7(3) . .
C10 C5 C6 N1 -177.48(19) . .
C3 C5 C6 N1 2.6(3) . .
C10 C5 C6 C7 1.5(3) . .
C3 C5 C6 C7 -178.4(2) . .
N1 C6 C7 C8 178.4(2) . .
C5 C6 C7 C8 -0.5(3) . .
C6 C7 C8 C9 -0.5(4) . .
C7 C8 C9 C10 0.5(4) . .
C8 C9 C10 C5 0.6(4) . .
C6 C5 C10 C9 -1.5(3) . .
C3 C5 C10 C9 178.4(2) . .
N2 C11 C12 C13 -0.8(4) . .
C11 C12 C13 C14 1.2(3) . .
C11 C12 C13 C13 -179.3(2) . 2_544
C12 C13 C14 C15 -0.5(3) . .
C13 C13 C14 C15 -180.0(2) 2_544 .
C13 C14 C15 N2 -0.7(4) . .
O1 C1 N1 C6 176.43(19) . .
C2 C1 N1 C6 -2.6(3) . .
C7 C6 N1 C1 -179.9(2) . .
C5 C6 N1 C1 -1.0(3) . .
C12 C11 N2 C15 -0.3(3) . .
C12 C11 N2 Co1 176.38(18) . .
C14 C15 N2 C11 1.1(3) . .
C14 C15 N2 Co1 -175.57(17) . .
O3 Co1 N2 C11 21.45(17) . .
O3 Co1 N2 C11 -158.55(17) 2 .
O4 Co1 N2 C11 112.31(17) 2 .
O4 Co1 N2 C11 -67.69(17) . .
N2 Co1 N2 C11 -45(100) 2 .
O3 Co1 N2 C15 -162.07(17) . .
O3 Co1 N2 C15 17.93(17) 2 .
O4 Co1 N2 C15 -71.20(17) 2 .
O4 Co1 N2 C15 108.80(17) . .
N2 Co1 N2 C15 132(100) 2 .
O2 C4 O3 Co1 -0.6(4) . .
C3 C4 O3 Co1 178.60(13) . .
O3 Co1 O3 C4 -119(100) 2 .
O4 Co1 O3 C4 8.83(18) 2 .
O4 Co1 O3 C4 -171.17(18) . .
N2 Co1 O3 C4 102.49(18) . .
N2 Co1 O3 C4 -77.51(18) 2 .
