#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:53:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/22/7212217.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_7212217
loop_
_publ_author_name
'Li, Shaoguang'
'Wu, Biao'
'Hao, Yongjing'
'Liu, Yanyan'
'Yang, Xiao-Juan'
_publ_section_title
;
 1D → 1D Two-fold parallel interpenetrated coordination
 polymers with a bis(pyridylurea) ligand
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2001
_journal_paper_doi               10.1039/b922566h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C30 H52 Cl2 Co N12 O12'
_chemical_formula_weight         902.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.128(8)
_cell_length_b                   16.005(10)
_cell_length_c                   18.140(11)
_cell_measurement_temperature    173(2)
_cell_volume                     4102(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12853
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.8453
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1830
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0699
_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)+(0.0919P)²+17.4993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                1388
_reflns_number_total             1830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922566h.txt
_cod_data_source_block           CoL2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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      Ibam
_cod_database_code               7212217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, 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
Co Co 0.0000 0.0000 1.0000 0.0273(4) Uani 1 4 d S
Cl Cl 0.5000 0.1435(2) 0.7500 0.0894(9) Uani 1 2 d S
O1 O -0.0754(3) 0.1156(3) 1.0000 0.0597(15) Uani 1 2 d SD
H1A H -0.0679 0.1365 1.0409 0.080 Uiso 1 1 d RD
O2 O 0.1652(3) 0.1730(4) 0.6522(3) 0.0975(19) Uani 1 1 d .
O3 O 0.0518(7) 0.2656(6) 0.5565(5) 0.087(3) Uani 0.50 1 d PD
H301 H 0.0012 0.2778 0.5766 0.080 Uiso 0.50 1 d PRD
H302 H 0.0982 0.2567 0.5839 0.080 Uiso 0.50 1 d PRD
O4 O 0.0880(14) 0.4286(10) 0.5000 0.195(6) Uani 1 2 d SD
H401 H 0.070(4) 0.445(4) 0.545(2) 0.080 Uiso 1 1 d D
O5 O 0.0000 0.5000 0.6273(5) 0.124(3) Uani 1 2 d SD
H501 H 0.004(6) 0.545(3) 0.654(4) 0.080 Uiso 1 1 d D
N1 N 0.0931(2) 0.0426(3) 0.9110(2) 0.0397(10) Uani 1 1 d .
N2 N 0.2698(3) 0.1326(4) 0.7420(3) 0.0698(16) Uani 1 1 d .
H2A H 0.3292 0.1286 0.7518 0.084 Uiso 1 1 calc R
N3 N 0.3222(3) 0.1920(3) 0.6360(3) 0.0637(14) Uani 1 1 d .
H3 H 0.3777 0.1808 0.6527 0.076 Uiso 1 1 calc R
C1 C 0.0588(3) 0.0902(3) 0.8556(3) 0.0434(12) Uani 1 1 d .
H1 H -0.0054 0.1030 0.8563 0.052 Uiso 1 1 calc R
C2 C 0.1116(3) 0.1208(3) 0.7988(3) 0.0489(14) Uani 1 1 d .
H2 H 0.0835 0.1533 0.7624 0.059 Uiso 1 1 calc R
C3 C 0.2078(3) 0.1029(4) 0.7958(3) 0.0558(15) Uani 1 1 d .
C4 C 0.2442(4) 0.0545(4) 0.8517(3) 0.0666(18) Uani 1 1 d .
H4 H 0.3085 0.0420 0.8526 0.080 Uiso 1 1 calc R
C5 C 0.1861(3) 0.0248(4) 0.9061(3) 0.0574(16) Uani 1 1 d .
H5 H 0.2124 -0.0098 0.9419 0.069 Uiso 1 1 calc R
C6 C 0.2466(4) 0.1675(4) 0.6752(3) 0.0667(18) Uani 1 1 d .
C7 C 0.3143(4) 0.2365(3) 0.5667(3) 0.0541(14) Uani 1 1 d .
H7A H 0.3648 0.2775 0.5641 0.065 Uiso 1 1 calc R
H7B H 0.2547 0.2665 0.5662 0.065 Uiso 1 1 calc R
C8 C 0.3191(5) 0.1829(5) 0.5000 0.0502(18) Uani 1 2 d S
H8A H 0.2667 0.1437 0.5000 0.060 Uiso 1 2 calc SR
H8B H 0.3777 0.1513 0.5000 0.060 Uiso 1 2 calc SR
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'
Cl Cl 0.1484 0.1585 '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 Co O1 180.000(1) . 9_557
O1 Co N1 88.28(14) . 2
O1 Co N1 91.72(14) 9_557 2
O1 Co N1 91.72(14) . 10_557
O1 Co N1 88.28(14) 9_557 10_557
N1 Co N1 180.000(1) 2 10_557
O1 Co N1 88.28(14) . 9_557
O1 Co N1 91.72(14) 9_557 9_557
N1 Co N1 94.9(2) 2 9_557
N1 Co N1 85.1(2) 10_557 9_557
O1 Co N1 91.72(14) . .
O1 Co N1 88.28(14) 9_557 .
N1 Co N1 85.1(2) 2 .
N1 Co N1 94.9(2) 10_557 .
N1 Co N1 180.000(1) 9_557 .
Co O1 H1A 106.8 . .
H301 O3 H302 117.1 . .
C5 N1 C1 114.9(4) . .
C5 N1 Co 124.6(3) . .
C1 N1 Co 120.5(3) . .
C6 N2 C3 127.3(5) . .
C6 N2 H2A 116.4 . .
C3 N2 H2A 116.4 . .
C6 N3 C7 122.9(5) . .
C6 N3 H3 118.6 . .
C7 N3 H3 118.6 . .
N1 C1 C2 124.6(4) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C1 C2 C3 119.5(5) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 116.8(5) . .
C4 C3 N2 118.2(5) . .
C2 C3 N2 124.9(5) . .
C5 C4 C3 120.2(5) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 124.0(5) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
O2 C6 N3 123.0(5) . .
O2 C6 N2 123.6(5) . .
N3 C6 N2 113.4(5) . .
N3 C7 C8 114.8(5) . .
N3 C7 H7A 108.6 . .
C8 C7 H7A 108.6 . .
N3 C7 H7B 108.6 . .
C8 C7 H7B 108.6 . .
H7A C7 H7B 107.5 . .
C7 C8 C7 109.2(6) . 10_556
C7 C8 H8A 109.8 . .
C7 C8 H8A 109.8 10_556 .
C7 C8 H8B 109.8 . .
C7 C8 H8B 109.8 10_556 .
H8A C8 H8B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O1 2.135(5) .
Co O1 2.135(5) 9_557
Co N1 2.191(4) 2
Co N1 2.191(4) 10_557
Co N1 2.191(4) 9_557
Co N1 2.191(4) .
O1 H1A 0.8210 .
O2 C6 1.226(7) .
O3 H301 0.8260 .
O3 H302 0.8354 .
O4 H401 0.891(17) .
O5 H501 0.87(2) .
N1 C5 1.348(6) .
N1 C1 1.351(6) .
N2 C6 1.374(7) .
N2 C3 1.393(6) .
N2 H2A 0.8600 .
N3 C6 1.342(7) .
N3 C7 1.448(6) .
N3 H3 0.8600 .
C1 C2 1.363(7) .
C1 H1 0.9300 .
C2 C3 1.391(7) .
C2 H2 0.9300 .
C3 C4 1.376(7) .
C4 C5 1.369(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.485(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C7 1.485(7) 10_556
C8 H8A 0.9700 .
C8 H8B 0.9700 .
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
O1 H1A O3 0.82 2.10 2.631(10) 122.5 16
O5 H501 Cl 0.87(2) 2.35(3) 3.198(7) 165(7) 14_456
O4 H401 O5 0.891(17) 1.997(17) 2.861(13) 163(6) .
O3 H302 O2 0.84 2.06 2.789(10) 146.3 .
N3 H3 Cl 0.86 2.54 3.346(5) 156.1 .
N2 H2A Cl 0.86 2.43 3.261(5) 164.0 .
C2 H2 O2 0.93 2.33 2.889(7) 118.2 .
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 Co N1 C5 142.6(5) . .
O1 Co N1 C5 -37.4(5) 9_557 .
N1 Co N1 C5 -129.3(5) 2 .
N1 Co N1 C5 50.7(5) 10_557 .
N1 Co N1 C5 15.6(5) 9_557 .
O1 Co N1 C1 -37.5(4) . .
O1 Co N1 C1 142.5(4) 9_557 .
N1 Co N1 C1 50.6(3) 2 .
N1 Co N1 C1 -129.4(3) 10_557 .
N1 Co N1 C1 -164.6(5) 9_557 .
C5 N1 C1 C2 -1.3(8) . .
Co N1 C1 C2 178.8(4) . .
N1 C1 C2 C3 0.1(9) . .
C1 C2 C3 C4 -0.1(9) . .
C1 C2 C3 N2 -177.8(6) . .
C6 N2 C3 C4 166.5(7) . .
C6 N2 C3 C2 -15.8(11) . .
C2 C3 C4 C5 1.4(10) . .
N2 C3 C4 C5 179.3(6) . .
C1 N1 C5 C4 2.7(9) . .
Co N1 C5 C4 -177.4(5) . .
C3 C4 C5 N1 -2.9(11) . .
C7 N3 C6 O2 7.7(11) . .
C7 N3 C6 N2 -174.8(6) . .
C3 N2 C6 O2 -4.1(12) . .
C3 N2 C6 N3 178.5(6) . .
C6 N3 C7 C8 -95.4(8) . .
N3 C7 C8 C7 -177.6(4) . 10_556
