#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:58:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212793.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_7212793
loop_
_publ_author_name
'Wang, Xiu-Jian'
'Huang, Ting-Hong'
'Tang, Lin-Hua'
'Cen, Zhong-Min'
'Ni, Qing-Ling'
'Gui, Liu-Cheng'
'Jiang, Xuan-Feng'
'Liu, Hong-Ke'
_publ_section_title
;
 Synthesis and structures of helical and meso-helical coordination
 polymers directed by the conformation restriction of flexible/angular
 pyridine-containing ligands
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4356
_journal_paper_doi               10.1039/c0ce00110d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C38 H30 Co N4 O8'
_chemical_formula_weight         729.59
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.708(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4381(7)
_cell_length_b                   9.8231(3)
_cell_length_c                   16.4244(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3158.24(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7598
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.8880
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0457
_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)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2071
_reflns_number_total             2779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00110d.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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_cell_volume        3158.24(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7212793
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 0.0000 0.33723(6) -0.2500 0.0185(2) Uani 1 2 d S
O1 O 0.10168(10) 0.2884(2) -0.19506(13) 0.0238(5) Uani 1 1 d .
O2 O 0.02637(10) 0.1824(2) -0.14590(13) 0.0260(5) Uani 1 1 d .
O3 O 0.32795(10) 0.0615(2) -0.04244(14) 0.0318(6) Uani 1 1 d .
O4 O 0.17202(11) -0.1520(2) 0.07298(14) 0.0338(6) Uani 1 1 d .
N1 N 0.48779(12) -0.0176(2) -0.16305(15) 0.0208(6) Uani 1 1 d .
N2 N 0.2348(3) 0.1190(4) 0.2709(3) 0.0813(14) Uani 1 1 d .
C1 C 0.08730(15) 0.2019(3) -0.14568(19) 0.0207(7) Uani 1 1 d .
C2 C 0.14372(15) 0.1217(3) -0.08696(18) 0.0192(7) Uani 1 1 d .
C3 C 0.20973(15) 0.1395(3) -0.09152(18) 0.0210(7) Uani 1 1 d .
H3A H 0.2194 0.2053 -0.1270 0.025 Uiso 1 1 calc R
C4 C 0.26127(15) 0.0571(3) -0.04210(19) 0.0244(7) Uani 1 1 d .
C5 C 0.24646(16) -0.0383(3) 0.0127(2) 0.0298(8) Uani 1 1 d .
H5A H 0.2810 -0.0936 0.0455 0.036 Uiso 1 1 calc R
C6 C 0.18075(16) -0.0514(3) 0.0187(2) 0.0262(7) Uani 1 1 d .
C7 C 0.12856(16) 0.0276(3) -0.03176(19) 0.0249(7) Uani 1 1 d .
H7A H 0.0840 0.0179 -0.0288 0.030 Uiso 1 1 calc R
C8 C 0.34421(14) 0.1515(3) -0.10202(19) 0.0233(7) Uani 1 1 d .
H8A H 0.3417 0.2454 -0.0849 0.028 Uiso 1 1 calc R
H8B H 0.3124 0.1391 -0.1581 0.028 Uiso 1 1 calc R
C9 C 0.41531(15) 0.1176(3) -0.10317(19) 0.0207(7) Uani 1 1 d .
C10 C 0.47280(15) 0.1801(3) -0.04892(19) 0.0254(7) Uani 1 1 d .
H10A H 0.4680 0.2468 -0.0108 0.030 Uiso 1 1 calc R
C11 C 0.53710(16) 0.1413(3) -0.0527(2) 0.0273(7) Uani 1 1 d .
H11A H 0.5761 0.1809 -0.0166 0.033 Uiso 1 1 calc R
C12 C 0.54241(15) 0.0436(3) -0.11041(19) 0.0244(7) Uani 1 1 d .
H12A H 0.5857 0.0188 -0.1131 0.029 Uiso 1 1 calc R
C13 C 0.42551(14) 0.0211(3) -0.15887(18) 0.0212(7) Uani 1 1 d .
H13A H 0.3873 -0.0197 -0.1957 0.025 Uiso 1 1 calc R
C14 C 0.12278(18) -0.1282(3) 0.1186(2) 0.0334(8) Uani 1 1 d .
H14A H 0.1173 -0.2108 0.1484 0.040 Uiso 1 1 calc R
H14B H 0.0790 -0.1070 0.0784 0.040 Uiso 1 1 calc R
C15 C 0.1430(2) -0.0145(4) 0.1813(2) 0.0390(9) Uani 1 1 d .
C16 C 0.0944(3) 0.0494(4) 0.2108(2) 0.0523(11) Uani 1 1 d .
H16A H 0.0486 0.0255 0.1895 0.063 Uiso 1 1 calc R
C17 C 0.1144(4) 0.1516(4) 0.2735(3) 0.0781(18) Uani 1 1 d .
H17A H 0.0838 0.1976 0.2961 0.094 Uiso 1 1 calc R
C18 C 0.1869(3) 0.1776(4) 0.2990(3) 0.0701(16) Uani 1 1 d .
H18A H 0.2021 0.2441 0.3406 0.084 Uiso 1 1 calc R
C19 C 0.2107(2) 0.0262(4) 0.2127(2) 0.0554(12) Uani 1 1 d .
H19B H 0.2422 -0.0168 0.1902 0.067 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'
Co Co 0.3494 0.9721 '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'
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 O1 153.20(12) 2_554 .
O1 Co1 N1 98.88(8) 2_554 3_455
O1 Co1 N1 99.37(9) . 3_455
O1 Co1 N1 99.37(9) 2_554 4_554
O1 Co1 N1 98.88(8) . 4_554
N1 Co1 N1 93.61(13) 3_455 4_554
O1 Co1 O2 61.17(7) 2_554 2_554
O1 Co1 O2 99.60(8) . 2_554
N1 Co1 O2 160.04(8) 3_455 2_554
N1 Co1 O2 89.51(8) 4_554 2_554
O1 Co1 O2 99.60(8) 2_554 .
O1 Co1 O2 61.17(7) . .
N1 Co1 O2 89.51(8) 3_455 .
N1 Co1 O2 160.04(8) 4_554 .
O2 Co1 O2 94.26(11) 2_554 .
O1 Co1 C1 30.73(8) 2_554 2_554
O1 Co1 C1 127.64(9) . 2_554
N1 Co1 C1 129.60(9) 3_455 2_554
N1 Co1 C1 95.61(9) 4_554 2_554
O2 Co1 C1 30.45(8) 2_554 2_554
O2 Co1 C1 97.54(8) . 2_554
O1 Co1 C1 127.64(9) 2_554 .
O1 Co1 C1 30.73(8) . .
N1 Co1 C1 95.61(9) 3_455 .
N1 Co1 C1 129.60(9) 4_554 .
O2 Co1 C1 97.54(8) 2_554 .
O2 Co1 C1 30.45(8) . .
C1 Co1 C1 115.03(13) 2_554 .
C1 O1 Co1 92.64(17) . .
C1 O2 Co1 85.39(17) . .
C4 O3 C8 116.9(2) . .
C6 O4 C14 117.5(2) . .
C12 N1 C13 117.6(3) . .
C12 N1 Co1 120.4(2) . 3_545
C13 N1 Co1 121.92(19) . 3_545
C19 N2 C18 113.3(5) . .
O2 C1 O1 120.8(3) . .
O2 C1 C2 120.0(3) . .
O1 C1 C2 119.2(3) . .
O2 C1 Co1 64.15(16) . .
O1 C1 Co1 56.63(14) . .
C2 C1 Co1 175.5(2) . .
C3 C2 C7 121.5(3) . .
C3 C2 C1 118.8(3) . .
C7 C2 C1 119.7(3) . .
C2 C3 C4 118.8(3) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
O3 C4 C3 124.7(3) . .
O3 C4 C5 115.3(3) . .
C3 C4 C5 120.0(3) . .
C6 C5 C4 120.4(3) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
O4 C6 C5 115.0(3) . .
O4 C6 C7 124.7(3) . .
C5 C6 C7 120.2(3) . .
C6 C7 C2 119.0(3) . .
C6 C7 H7A 120.5 . .
C2 C7 H7A 120.5 . .
O3 C8 C9 106.8(2) . .
O3 C8 H8A 110.4 . .
C9 C8 H8A 110.4 . .
O3 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
C13 C9 C10 117.8(3) . .
C13 C9 C8 119.7(3) . .
C10 C9 C8 122.4(3) . .
C11 C10 C9 119.1(3) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C12 C11 C10 119.1(3) . .
C12 C11 H11A 120.5 . .
C10 C11 H11A 120.5 . .
N1 C12 C11 122.7(3) . .
N1 C12 H12A 118.6 . .
C11 C12 H12A 118.6 . .
N1 C13 C9 123.7(3) . .
N1 C13 H13A 118.2 . .
C9 C13 H13A 118.2 . .
O4 C14 C15 112.6(3) . .
O4 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
O4 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C16 C15 C19 118.8(4) . .
C16 C15 C14 119.9(3) . .
C19 C15 C14 121.3(4) . .
C15 C16 C17 119.6(5) . .
C15 C16 H16A 120.2 . .
C17 C16 H16A 120.2 . .
C16 C17 C18 113.3(5) . .
C16 C17 H17A 123.3 . .
C18 C17 H17A 123.3 . .
N2 C18 C17 128.3(4) . .
N2 C18 H18A 115.8 . .
C17 C18 H18A 115.8 . .
N2 C19 C15 126.6(5) . .
N2 C19 H19B 116.7 . .
C15 C19 H19B 116.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0699(19) 2_554
Co1 O1 2.0699(19) .
Co1 N1 2.083(2) 3_455
Co1 N1 2.083(2) 4_554
Co1 O2 2.235(2) 2_554
Co1 O2 2.235(2) .
Co1 C1 2.476(3) 2_554
Co1 C1 2.476(3) .
O1 C1 1.266(3) .
O2 C1 1.259(3) .
O3 C4 1.365(3) .
O3 C8 1.427(3) .
O4 C6 1.376(4) .
O4 C14 1.436(4) .
N1 C12 1.342(4) .
N1 C13 1.349(3) .
N1 Co1 2.083(2) 3_545
N2 C19 1.309(5) .
N2 C18 1.328(7) .
C1 C2 1.497(4) .
C2 C3 1.383(4) .
C2 C7 1.390(4) .
C3 C4 1.390(4) .
C3 H3A 0.9300 .
C4 C5 1.392(4) .
C5 C6 1.381(4) .
C5 H5A 0.9300 .
C6 C7 1.386(4) .
C7 H7A 0.9300 .
C8 C9 1.496(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C13 1.374(4) .
C9 C10 1.396(4) .
C10 C11 1.386(4) .
C10 H10A 0.9300 .
C11 C12 1.376(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.495(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.376(5) .
C15 C19 1.390(5) .
C16 C17 1.412(6) .
C16 H16A 0.9300 .
C17 C18 1.442(8) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 H19B 0.9300 .
