#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214721.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_7214721
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 H40 Co N6 O16'
_chemical_formula_weight         799.61
_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                100.562(2)
_cell_angle_beta                 104.377(2)
_cell_angle_gamma                105.700(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8644(10)
_cell_length_b                   10.5393(16)
_cell_length_c                   13.217(2)
_cell_measurement_reflns_used    3498
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.105
_cell_measurement_theta_min      2.487
_cell_volume                     858.9(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      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4540
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_correction_T_min  0.7588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             417
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0325
_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)+(0.0450P)²+0.3615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2997
_reflns_number_total             3173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25561h.txt
_cod_data_source_block           10
_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               7214721
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 0.4773(3) 0.98860(17) 0.15157(14) 0.0228(4) Uani 1 1 d .
C2 C 0.4492(3) 0.97094(17) 0.25391(14) 0.0223(4) Uani 1 1 d .
H2 H 0.5701 1.0041 0.3173 0.027 Uiso 1 1 calc R
C3 C 0.2553(3) 0.90839(17) 0.26152(14) 0.0208(4) Uani 1 1 d .
C4 C 0.2339(3) 0.89928(17) 0.37215(14) 0.0210(4) Uani 1 1 d .
C5 C 0.0696(3) 0.85249(17) 0.16577(14) 0.0215(4) Uani 1 1 d .
C6 C 0.0998(3) 0.86641(17) 0.06640(15) 0.0222(4) Uani 1 1 d .
C7 C -0.0713(3) 0.81435(19) -0.03020(15) 0.0282(4) Uani 1 1 d .
H7 H -0.0497 0.8257 -0.0967 0.034 Uiso 1 1 calc R
C8 C -0.2704(3) 0.7468(2) -0.02775(17) 0.0355(5) Uani 1 1 d .
H8 H -0.3872 0.7112 -0.0930 0.043 Uiso 1 1 calc R
C9 C -0.3037(3) 0.7295(2) 0.06985(17) 0.0359(5) Uani 1 1 d .
H9 H -0.4420 0.6814 0.0703 0.043 Uiso 1 1 calc R
C10 C -0.1364(3) 0.78209(19) 0.16505(16) 0.0285(4) Uani 1 1 d .
H10 H -0.1604 0.7707 0.2311 0.034 Uiso 1 1 calc R
C11 C 0.2107(3) 0.54600(17) 0.32797(14) 0.0205(4) Uani 1 1 d .
H11 H 0.3341 0.5821 0.3901 0.025 Uiso 1 1 calc R
C12 C 0.2340(3) 0.55775(18) 0.22890(14) 0.0229(4) Uani 1 1 d .
H12 H 0.3699 0.6013 0.2232 0.028 Uiso 1 1 calc R
C13 C 0.0560(3) 0.50500(18) 0.13889(14) 0.0242(4) Uani 1 1 d .
C14 C -0.1378(3) 0.4377(2) 0.14992(16) 0.0397(5) Uani 1 1 d .
H14 H -0.2620 0.3966 0.0884 0.048 Uiso 1 1 calc R
C15 C -0.1469(3) 0.4315(2) 0.25154(16) 0.0347(5) Uani 1 1 d .
H15 H -0.2803 0.3862 0.2590 0.042 Uiso 1 1 calc R
Co1 Co 0.0000 0.5000 0.5000 0.01604(11) Uani 1 2 d S
N1 N 0.3010(2) 0.93328(15) 0.06371(12) 0.0234(3) Uani 1 1 d .
N2 N 0.0242(2) 0.48675(14) 0.34086(11) 0.0203(3) Uani 1 1 d .
N3 N 0.0846(2) 0.52524(16) 0.03890(12) 0.0268(3) Uani 1 1 d .
O1 O 0.3476(2) 0.84377(13) 0.42502(10) 0.0265(3) Uani 1 1 d .
O2 O 0.1026(2) 0.94671(13) 0.40192(10) 0.0274(3) Uani 1 1 d .
O3 O 0.6522(2) 1.05162(14) 0.14196(10) 0.0287(3) Uani 1 1 d .
O4 O 0.17406(19) 0.71243(12) 0.55302(10) 0.0218(3) Uani 1 1 d .
O5 O 0.28558(19) 0.46087(12) 0.54382(10) 0.0245(3) Uani 1 1 d .
O6 O 0.2971(2) 0.22779(13) 0.59647(12) 0.0309(3) Uani 1 1 d .
O7 O 0.5898(2) 0.70076(14) 0.67785(12) 0.0327(3) Uani 1 1 d .
O8 O -0.00309(19) 0.85062(12) 0.67639(10) 0.0257(3) Uani 1 1 d .
H1A H 0.3115 0.9386 -0.0013 0.031 Uiso 1 1 d R
H6A H 0.3860 0.1909 0.5833 0.039 Uiso 1 1 d R
H8A H -0.0222 0.9184 0.6545 0.039 Uiso 1 1 d R
H5A H 0.3948 0.5218 0.5894 0.039 Uiso 1 1 d R
H5B H 0.2870 0.3868 0.5590 0.039 Uiso 1 1 d R
H8B H 0.0970 0.8865 0.7366 0.039 Uiso 1 1 d R
H7A H 0.5126 0.7440 0.6530 0.039 Uiso 1 1 d R
H6B H 0.1794 0.1641 0.5743 0.039 Uiso 1 1 d R
H7B H 0.7152 0.7412 0.6802 0.039 Uiso 1 1 d R
H4A H 0.1164 0.7584 0.5884 0.039 Uiso 1 1 d R
H4B H 0.2136 0.7595 0.5117 0.039 Uiso 1 1 d 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
O3 C1 N1 120.09(16) . .
O3 C1 C2 123.72(16) . .
N1 C1 C2 116.19(15) . .
C3 C2 C1 121.72(17) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C2 C3 C5 120.37(16) . .
C2 C3 C4 119.34(16) . .
C5 C3 C4 120.29(15) . .
O2 C4 O1 125.58(16) . .
O2 C4 C3 117.19(15) . .
O1 C4 C3 117.23(15) . .
C10 C5 C6 118.11(17) . .
C10 C5 C3 124.46(16) . .
C6 C5 C3 117.41(16) . .
N1 C6 C7 119.23(16) . .
N1 C6 C5 119.74(16) . .
C7 C6 C5 121.03(16) . .
C8 C7 C6 119.25(18) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C9 120.74(18) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 120.11(18) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C5 120.75(18) . .
C9 C10 H10 119.6 . .
C5 C10 H10 119.6 . .
N2 C11 C12 123.40(16) . .
N2 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C13 C12 C11 118.38(16) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C12 C13 C14 119.05(16) . .
C12 C13 N3 116.75(16) . .
C14 C13 N3 124.20(17) . .
C15 C14 C13 118.65(18) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
N2 C15 C14 122.99(17) . .
N2 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
O5 Co1 O5 180.000(1) . 2_566
O5 Co1 O4 89.05(5) . .
O5 Co1 O4 90.95(5) 2_566 .
O5 Co1 O4 90.95(5) . 2_566
O5 Co1 O4 89.05(5) 2_566 2_566
O4 Co1 O4 180.00(7) . 2_566
O5 Co1 N2 88.53(5) . .
O5 Co1 N2 91.47(5) 2_566 .
O4 Co1 N2 92.12(5) . .
O4 Co1 N2 87.88(5) 2_566 .
O5 Co1 N2 91.47(5) . 2_566
O5 Co1 N2 88.53(5) 2_566 2_566
O4 Co1 N2 87.88(5) . 2_566
O4 Co1 N2 92.12(5) 2_566 2_566
N2 Co1 N2 180.0 . 2_566
C1 N1 C6 124.51(15) . .
C1 N1 H1A 119.4 . .
C6 N1 H1A 116.1 . .
C11 N2 C15 117.43(15) . .
C11 N2 Co1 119.92(11) . .
C15 N2 Co1 122.35(12) . .
N3 N3 C13 112.86(19) 2_565 .
Co1 O4 H4A 112.8 . .
Co1 O4 H4B 124.0 . .
H4A O4 H4B 104.8 . .
Co1 O5 H5A 119.9 . .
Co1 O5 H5B 119.9 . .
H5A O5 H5B 105.8 . .
H6A O6 H6B 105.4 . .
H7A O7 H7B 108.3 . .
H8A O8 H8B 104.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.254(2) .
C1 N1 1.351(2) .
C1 C2 1.450(2) .
C2 C3 1.354(2) .
C2 H2 0.9500 .
C3 C5 1.447(3) .
C3 C4 1.523(2) .
C4 O2 1.251(2) .
C4 O1 1.251(2) .
C5 C10 1.404(3) .
C5 C6 1.407(2) .
C6 N1 1.383(2) .
C6 C7 1.400(3) .
C7 C8 1.371(3) .
C7 H7 0.9500 .
C8 C9 1.400(3) .
C8 H8 0.9500 .
C9 C10 1.375(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 N2 1.331(2) .
C11 C12 1.381(2) .
C11 H11 0.9500 .
C12 C13 1.373(3) .
C12 H12 0.9500 .
C13 C14 1.385(3) .
C13 N3 1.428(2) .
C14 C15 1.372(3) .
C14 H14 0.9500 .
C15 N2 1.342(2) .
C15 H15 0.9500 .
Co1 O5 2.0760(12) .
Co1 O5 2.0760(12) 2_566
Co1 O4 2.1195(12) .
Co1 O4 2.1195(12) 2_566
Co1 N2 2.1331(14) .
Co1 N2 2.1331(14) 2_566
N1 H1A 0.8899 .
N3 N3 1.249(3) 2_565
O4 H4A 0.8496 .
O4 H4B 0.8469 .
O5 H5A 0.8434 .
O5 H5B 0.8429 .
O6 H6A 0.8427 .
O6 H6B 0.8404 .
O7 H7A 0.8339 .
O7 H7B 0.8404 .
O8 H8A 0.8479 .
O8 H8B 0.8524 .
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
O4 H4B O1 0.85 1.84 2.6766(16) 166.9 .
O4 H4A O8 0.85 1.86 2.7076(17) 174.4 .
O7 H7A O4 0.83 2.27 2.9680(19) 141.4 .
O5 H5B O6 0.84 1.85 2.6889(18) 178.1 .
O5 H5A O7 0.84 1.94 2.7487(19) 160.3 .
O7 H7B O8 0.84 1.98 2.8200(18) 173.2 1_655
O6 H6B O2 0.84 2.10 2.8677(18) 151.2 2_566
O8 H8B O3 0.85 1.90 2.7398(19) 169.3 2_676
O8 H8A O2 0.85 1.87 2.7110(18) 172.3 2_576
O6 H6A O1 0.84 1.98 2.8032(18) 163.8 2_666
N1 H1A O3 0.89 1.95 2.843(2) 177.2 2_675
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
O3 C1 C2 C3 176.45(16) . .
N1 C1 C2 C3 -3.1(3) . .
C1 C2 C3 C5 2.2(3) . .
C1 C2 C3 C4 -176.90(15) . .
C2 C3 C4 O2 124.36(18) . .
C5 C3 C4 O2 -54.8(2) . .
C2 C3 C4 O1 -56.3(2) . .
C5 C3 C4 O1 124.53(17) . .
C2 C3 C5 C10 177.82(17) . .
C4 C3 C5 C10 -3.1(3) . .
C2 C3 C5 C6 -0.2(2) . .
C4 C3 C5 C6 178.93(15) . .
C10 C5 C6 N1 -179.02(16) . .
C3 C5 C6 N1 -0.9(2) . .
C10 C5 C6 C7 1.4(3) . .
C3 C5 C6 C7 179.57(16) . .
N1 C6 C7 C8 179.30(18) . .
C5 C6 C7 C8 -1.1(3) . .
C6 C7 C8 C9 0.0(3) . .
C7 C8 C9 C10 0.9(3) . .
C8 C9 C10 C5 -0.5(3) . .
C6 C5 C10 C9 -0.6(3) . .
C3 C5 C10 C9 -178.57(18) . .
N2 C11 C12 C13 -0.4(3) . .
C11 C12 C13 C14 -2.5(3) . .
C11 C12 C13 N3 176.90(16) . .
C12 C13 C14 C15 3.0(3) . .
N3 C13 C14 C15 -176.4(2) . .
C13 C14 C15 N2 -0.7(4) . .
O3 C1 N1 C6 -177.52(16) . .
C2 C1 N1 C6 2.1(3) . .
C7 C6 N1 C1 179.41(17) . .
C5 C6 N1 C1 -0.1(3) . .
C12 C11 N2 C15 2.6(3) . .
C12 C11 N2 Co1 -171.16(13) . .
C14 C15 N2 C11 -2.1(3) . .
C14 C15 N2 Co1 171.53(18) . .
O5 Co1 N2 C11 -43.08(13) . .
O5 Co1 N2 C11 136.92(13) 2_566 .
O4 Co1 N2 C11 45.91(13) . .
O4 Co1 N2 C11 -134.09(13) 2_566 .
N2 Co1 N2 C11 -50(100) 2_566 .
O5 Co1 N2 C15 143.47(16) . .
O5 Co1 N2 C15 -36.53(16) 2_566 .
O4 Co1 N2 C15 -127.54(15) . .
O4 Co1 N2 C15 52.46(15) 2_566 .
N2 Co1 N2 C15 137(100) 2_566 .
C12 C13 N3 N3 -179.8(2) . 2_565
C14 C13 N3 N3 -0.4(3) . 2_565
