#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:05:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179276 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/96/4319643.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_4319643
loop_
_publ_author_name
'Cheng-Yong Su'
'Yue-Peng Cai'
'Chun-Long Chen'
'Bei-Sheng Kang'
_publ_section_title
;
 Unusual Noninterpenetrating (3,6) Topological Network Assembled by
 Semirigid Benzimidazole-Based Bridging Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2210
_journal_page_last               2211
_journal_paper_doi               10.1021/ic0014282
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C78 H78 Cl2 Co N12 O8'
_chemical_formula_weight         1441.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   13.3994(14)
_cell_length_b                   13.3994(14)
_cell_length_c                   10.5933(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1647.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  CCD
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8090
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.726
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             755
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0909P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                1594
_reflns_number_total             3171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0014282.cif
_cod_data_source_block           co
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.0000 0.0000 0.0000 0.0323(3) Uani 1 6 d S . .
N1 N 0.16004(19) 0.07971(18) -0.11139(19) 0.0380(5) Uani 1 1 d . . .
N2 N 0.3493(2) 0.1494(2) -0.1398(2) 0.0463(6) Uani 1 1 d . . .
C1 C 0.2551(2) 0.0810(2) -0.0723(3) 0.0436(7) Uani 1 1 d . . .
H1 H 0.2559 0.0380 -0.0038 0.052 Uiso 1 1 calc R . .
C2 C 0.1979(3) 0.1540(3) -0.2158(3) 0.0443(7) Uani 1 1 d . . .
C3 C 0.1380(3) 0.1854(3) -0.3005(3) 0.0600(9) Uani 1 1 d . . .
H3 H 0.0589 0.1556 -0.2932 0.072 Uiso 1 1 calc R . .
C4 C 0.1997(3) 0.2613(3) -0.3940(3) 0.0697(10) Uani 1 1 d . . .
H4 H 0.1613 0.2835 -0.4505 0.084 Uiso 1 1 calc R . .
C5 C 0.3172(3) 0.3065(3) -0.4084(3) 0.0638(9) Uani 1 1 d . . .
H5 H 0.3558 0.3590 -0.4728 0.077 Uiso 1 1 calc R . .
C6 C 0.3778(3) 0.2749(3) -0.3289(3) 0.0570(9) Uani 1 1 d . . .
H6 H 0.4564 0.3031 -0.3389 0.068 Uiso 1 1 calc R . .
C7 C 0.3152(3) 0.1987(3) -0.2330(2) 0.0447(7) Uani 1 1 d . . .
C8 C 0.4681(3) 0.1762(3) -0.1180(3) 0.0583(9) Uani 1 1 d . . .
H8A H 0.5067 0.2450 -0.0662 0.070 Uiso 1 1 calc R . .
H8B H 0.5078 0.1934 -0.1985 0.070 Uiso 1 1 calc R . .
C9 C 0.4781(2) 0.0810(3) -0.0547(3) 0.0462(7) Uani 1 1 d . . .
C10 C 0.5048(3) 0.0895(3) 0.0741(3) 0.0492(7) Uani 1 1 d . . .
C11 C 0.4710(3) -0.0090(3) -0.1277(3) 0.0506(8) Uani 1 1 d . . .
C12 C 0.4989(3) 0.1785(3) 0.1556(4) 0.0739(11) Uani 1 1 d . . .
H12A H 0.4810 0.2265 0.1041 0.111 Uiso 1 1 calc R . .
H12B H 0.5718 0.2252 0.1963 0.111 Uiso 1 1 calc R . .
H12C H 0.4400 0.1407 0.2184 0.111 Uiso 1 1 calc R . .
C13 C 0.4298(3) -0.0227(4) -0.2639(3) 0.0737(11) Uani 1 1 d . . .
H13A H 0.4299 -0.0879 -0.3012 0.111 Uiso 1 1 calc R . .
H13B H 0.4803 0.0456 -0.3107 0.111 Uiso 1 1 calc R . .
H13C H 0.3530 -0.0344 -0.2658 0.111 Uiso 1 1 calc R . .
Cl1 Cl 0.6667 0.3333 -0.47690(14) 0.0721(5) Uani 1 3 d S . .
O2 O 0.6667 0.3333 -0.3445(4) 0.0865(14) Uani 1 3 d S . .
O1 O 0.7751(4) 0.3593(5) -0.5140(4) 0.187(2) 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'
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
_geom_angle_publ_flag
N1 Co1 N1 180.00(13) 3 6 ?
N1 Co1 N1 86.07(8) 3 4 ?
N1 Co1 N1 93.93(8) 6 4 ?
N1 Co1 N1 93.93(8) 3 2 ?
N1 Co1 N1 86.07(8) 6 2 ?
N1 Co1 N1 86.07(8) 4 2 ?
N1 Co1 N1 86.07(8) 3 5 ?
N1 Co1 N1 93.93(8) 6 5 ?
N1 Co1 N1 93.93(8) 4 5 ?
N1 Co1 N1 180.00(13) 2 5 ?
N1 Co1 N1 93.93(8) 3 . ?
N1 Co1 N1 86.07(8) 6 . ?
N1 Co1 N1 180.00(13) 4 . ?
N1 Co1 N1 93.93(8) 2 . ?
N1 Co1 N1 86.07(8) 5 . ?
C1 N1 C2 103.4(2) . . ?
C1 N1 Co1 122.25(17) . . ?
C2 N1 Co1 133.37(19) . . ?
C1 N2 C7 106.5(2) . . ?
C1 N2 C8 128.5(2) . . ?
C7 N2 C8 124.9(2) . . ?
N1 C1 N2 114.3(2) . . ?
C7 C2 C3 118.8(3) . . ?
C7 C2 N1 109.9(2) . . ?
C3 C2 N1 131.3(3) . . ?
C4 C3 C2 117.6(3) . . ?
C3 C4 C5 122.7(3) . . ?
C6 C5 C4 121.0(3) . . ?
C5 C6 C7 116.3(3) . . ?
N2 C7 C6 130.6(3) . . ?
N2 C7 C2 105.8(2) . . ?
C6 C7 C2 123.5(3) . . ?
N2 C8 C9 114.1(2) . . ?
C11 C9 C10 121.0(3) . . ?
C11 C9 C8 119.2(3) . . ?
C10 C9 C8 119.5(3) . . ?
C11 C10 C9 118.9(3) 4_655 . ?
C11 C10 C12 120.3(3) 4_655 . ?
C9 C10 C12 120.7(3) . . ?
C10 C11 C9 120.1(3) 4_655 . ?
C10 C11 C13 120.3(3) 4_655 . ?
C9 C11 C13 119.5(3) . . ?
O1 Cl1 O1 112.1(2) . 3_665 ?
O1 Cl1 O1 112.1(2) . 2_655 ?
O1 Cl1 O1 112.1(2) 3_665 2_655 ?
O1 Cl1 O2 106.6(2) . . ?
O1 Cl1 O2 106.6(2) 3_665 . ?
O1 Cl1 O2 106.6(2) 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.200(2) 3 ?
Co1 N1 2.200(2) 6 ?
Co1 N1 2.200(2) 4 ?
Co1 N1 2.200(2) 2 ?
Co1 N1 2.200(2) 5 ?
Co1 N1 2.200(2) . ?
N1 C1 1.331(3) . ?
N1 C2 1.402(3) . ?
N2 C1 1.337(3) . ?
N2 C7 1.386(3) . ?
N2 C8 1.464(4) . ?
C2 C7 1.386(4) . ?
C2 C3 1.402(4) . ?
C3 C4 1.363(4) . ?
C4 C5 1.384(5) . ?
C5 C6 1.375(5) . ?
C6 C7 1.386(4) . ?
C8 C9 1.507(4) . ?
C9 C11 1.396(4) . ?
C9 C10 1.400(4) . ?
C10 C11 1.393(4) 4_655 ?
C10 C12 1.507(5) . ?
C11 C10 1.393(4) 4_655 ?
C11 C13 1.523(4) . ?
Cl1 O1 1.372(4) . ?
Cl1 O1 1.372(4) 3_665 ?
Cl1 O1 1.372(4) 2_655 ?
Cl1 O2 1.402(4) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 N1 C1 -99.7(2) 3 . . . ?
N1 Co1 N1 C1 80.3(2) 6 . . . ?
N1 Co1 N1 C1 83(100) 4 . . . ?
N1 Co1 N1 C1 166.1(2) 2 . . . ?
N1 Co1 N1 C1 -13.9(2) 5 . . . ?
N1 Co1 N1 C2 93.8(2) 3 . . . ?
N1 Co1 N1 C2 -86.2(2) 6 . . . ?
N1 Co1 N1 C2 -83(100) 4 . . . ?
N1 Co1 N1 C2 -0.4(3) 2 . . . ?
N1 Co1 N1 C2 179.6(3) 5 . . . ?
C2 N1 C1 N2 0.9(3) . . . . ?
Co1 N1 C1 N2 -169.07(18) . . . . ?
C7 N2 C1 N1 -0.1(3) . . . . ?
C8 N2 C1 N1 175.9(3) . . . . ?
C1 N1 C2 C7 -1.3(3) . . . . ?
Co1 N1 C2 C7 166.95(19) . . . . ?
C1 N1 C2 C3 177.4(3) . . . . ?
Co1 N1 C2 C3 -14.3(5) . . . . ?
C7 C2 C3 C4 -1.6(5) . . . . ?
N1 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C1 N2 C7 C6 -179.2(3) . . . . ?
C8 N2 C7 C6 4.6(5) . . . . ?
C1 N2 C7 C2 -0.7(3) . . . . ?
C8 N2 C7 C2 -176.9(3) . . . . ?
C5 C6 C7 N2 178.9(3) . . . . ?
C5 C6 C7 C2 0.7(5) . . . . ?
C3 C2 C7 N2 -177.6(3) . . . . ?
N1 C2 C7 N2 1.3(3) . . . . ?
C3 C2 C7 C6 1.0(5) . . . . ?
N1 C2 C7 C6 179.9(3) . . . . ?
C1 N2 C8 C9 29.9(5) . . . . ?
C7 N2 C8 C9 -154.8(3) . . . . ?
N2 C8 C9 C11 83.1(4) . . . . ?
N2 C8 C9 C10 -102.7(3) . . . . ?
C11 C9 C10 C11 2.6(5) . . . 4_655 ?
C8 C9 C10 C11 -171.5(3) . . . 4_655 ?
C11 C9 C10 C12 -172.9(3) . . . . ?
C8 C9 C10 C12 13.0(4) . . . . ?
C10 C9 C11 C10 -2.7(5) . . . 4_655 ?
C8 C9 C11 C10 171.5(3) . . . 4_655 ?
C10 C9 C11 C13 173.7(3) . . . . ?
C8 C9 C11 C13 -12.2(4) . . . . ?
