#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:08:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179558 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/27/4502711.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_4502711
loop_
_publ_author_name
'Yu, Qun'
'Zeng, Yong-Fei'
'Zhao, Jiong-Peng'
'Yang, Qian'
'Bu, Xian-He'
_publ_section_title
;
 Zeolite-like Metal−Organic Framework Based on a Flexible
 2-(1H-benzimidazol-2-ylthio)acetic Ligand: Synthesis, Structures, and
 Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1878
_journal_paper_doi               10.1021/cg901571m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C9 H6 Co N2 O2 S'
_chemical_formula_weight         265.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            18
_cell_length_a                   21.393(3)
_cell_length_b                   21.393(3)
_cell_length_c                   11.998(2)
_cell_measurement_reflns_used    15582
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.3
_cell_volume                     4755.4(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    DirectMethod
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  SCX-MINI
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2394
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.906
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.475
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.475
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0842
_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)+(0.0393P)²+41.7769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                1792
_reflns_number_total             1866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901571m_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4502711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.65090(5) 0.11399(5) 0.24604(7) 0.0325(3) Uani 1 1 d .
S2 S 0.71333(12) -0.00777(11) 0.18291(17) 0.0569(6) Uani 1 1 d .
N1 N 0.7054(3) 0.1084(3) 0.1158(4) 0.0340(12) Uani 1 1 d .
N2 N 0.7625(3) 0.0739(3) -0.0063(4) 0.0341(12) Uani 1 1 d .
C8 C 0.7184(4) 0.2149(3) 0.0043(6) 0.0385(16) Uani 1 1 d .
H8A H 0.6945 0.2291 0.0542 0.046 Uiso 1 1 calc R
C3 C 0.7287(3) 0.0623(3) 0.0913(5) 0.0348(15) Uani 1 1 d .
C4 C 0.7616(3) 0.1332(3) -0.0501(5) 0.0352(15) Uani 1 1 d .
C9 C 0.7264(3) 0.1545(3) 0.0246(5) 0.0335(14) Uani 1 1 d .
C2 C 0.8005(4) -0.0032(4) 0.1831(6) 0.0479(19) Uani 1 1 d .
H2B H 0.8369 0.0438 0.1561 0.058 Uiso 1 1 calc R
H2C H 0.8129 -0.0081 0.2591 0.058 Uiso 1 1 calc R
C5 C 0.7889(4) 0.1699(4) -0.1506(6) 0.051(2) Uani 1 1 d .
H5A H 0.8110 0.1548 -0.2023 0.062 Uiso 1 1 calc R
C6 C 0.7817(4) 0.2291(5) -0.1692(7) 0.063(2) Uani 1 1 d .
H6A H 0.8000 0.2551 -0.2348 0.075 Uiso 1 1 calc R
C7 C 0.7477(4) 0.2518(4) -0.0932(7) 0.051(2) Uani 1 1 d .
H7A H 0.7449 0.2929 -0.1089 0.061 Uiso 1 1 calc R
O1 O 0.8012(3) -0.1124(2) 0.1610(4) 0.0398(11) Uani 1 1 d .
O2 O 0.8035(3) -0.0550(3) 0.0073(4) 0.0433(12) Uani 1 1 d .
C1 C 0.8019(3) -0.0606(3) 0.1122(6) 0.0337(15) 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'
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'
S S 0.1246 0.1234 '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
O2 Co1 N2 113.3(2) 5_545 5_545
O2 Co1 O1 115.0(2) 5_545 15_445
N2 Co1 O1 105.7(2) 5_545 15_445
O2 Co1 N1 106.2(2) 5_545 .
N2 Co1 N1 114.9(2) 5_545 .
O1 Co1 N1 101.4(2) 15_445 .
C3 S2 C2 101.9(3) . .
C3 N1 C9 104.1(5) . .
C3 N1 Co1 131.4(4) . .
C9 N1 Co1 124.5(4) . .
C3 N2 C4 104.5(5) . .
C3 N2 Co1 130.5(4) . 9_654
C4 N2 Co1 124.6(4) . 9_654
C7 C8 C9 116.4(7) . .
C7 C8 H8A 121.8 . .
C9 C8 H8A 121.8 . .
N2 C3 N1 114.9(6) . .
N2 C3 S2 124.3(5) . .
N1 C3 S2 120.8(5) . .
N2 C4 C9 108.4(5) . .
N2 C4 C5 130.5(6) . .
C9 C4 C5 121.1(6) . .
C4 C9 N1 108.1(5) . .
C4 C9 C8 121.7(6) . .
N1 C9 C8 130.2(6) . .
C1 C2 S2 113.2(5) . .
C1 C2 H2B 108.9 . .
S2 C2 H2B 108.9 . .
C1 C2 H2C 108.9 . .
S2 C2 H2C 108.9 . .
H2B C2 H2C 107.7 . .
C6 C5 C4 116.8(7) . .
C6 C5 H5A 121.6 . .
C4 C5 H5A 121.6 . .
C5 C6 C7 122.3(7) . .
C5 C6 H6A 118.8 . .
C7 C6 H6A 118.8 . .
C8 C7 C6 121.6(7) . .
C8 C7 H7A 119.2 . .
C6 C7 H7A 119.2 . .
C1 O1 Co1 124.3(4) . 14
C1 O2 Co1 129.9(4) . 9_654
O1 C1 O2 122.6(6) . .
O1 C1 C2 117.6(6) . .
O2 C1 C2 119.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.958(5) 5_545
Co1 N2 1.980(5) 5_545
Co1 O1 1.981(4) 15_445
Co1 N1 1.990(5) .
S2 C3 1.752(7) .
S2 C2 1.817(8) .
N1 C3 1.341(8) .
N1 C9 1.389(8) .
N2 C3 1.333(8) .
N2 C4 1.382(8) .
N2 Co1 1.980(5) 9_654
C8 C7 1.375(10) .
C8 C9 1.406(9) .
C8 H8A 0.9300 .
C4 C9 1.387(9) .
C4 C5 1.397(9) .
C2 C1 1.506(9) .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C5 C6 1.369(11) .
C5 H5A 0.9300 .
C6 C7 1.395(12) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
O1 C1 1.246(7) .
O1 Co1 1.981(4) 14
O2 C1 1.264(8) .
O2 Co1 1.958(5) 9_654
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
O2 Co1 N1 C3 102.4(6) 5_545
N2 Co1 N1 C3 -23.7(6) 5_545
O1 Co1 N1 C3 -137.2(6) 15_445
O2 Co1 N1 C9 -79.5(5) 5_545
N2 Co1 N1 C9 154.4(5) 5_545
O1 Co1 N1 C9 41.0(5) 15_445
C4 N2 C3 N1 0.2(7) .
Co1 N2 C3 N1 -172.2(4) 9_654
C4 N2 C3 S2 179.4(5) .
Co1 N2 C3 S2 6.9(9) 9_654
C9 N1 C3 N2 -0.1(7) .
Co1 N1 C3 N2 178.3(4) .
C9 N1 C3 S2 -179.2(5) .
Co1 N1 C3 S2 -0.8(9) .
C2 S2 C3 N2 45.1(6) .
C2 S2 C3 N1 -135.8(5) .
C3 N2 C4 C9 -0.3(7) .
Co1 N2 C4 C9 172.7(4) 9_654
C3 N2 C4 C5 -179.9(7) .
Co1 N2 C4 C5 -6.9(10) 9_654
N2 C4 C9 N1 0.2(7) .
C5 C4 C9 N1 179.9(6) .
N2 C4 C9 C8 178.5(6) .
C5 C4 C9 C8 -1.8(10) .
C3 N1 C9 C4 -0.1(7) .
Co1 N1 C9 C4 -178.7(4) .
C3 N1 C9 C8 -178.2(7) .
Co1 N1 C9 C8 3.2(9) .
C7 C8 C9 C4 -0.4(10) .
C7 C8 C9 N1 177.5(6) .
C3 S2 C2 C1 -102.2(5) .
N2 C4 C5 C6 -178.0(7) .
C9 C4 C5 C6 2.5(11) .
C4 C5 C6 C7 -1.0(12) .
C9 C8 C7 C6 1.8(11) .
C5 C6 C7 C8 -1.2(13) .
Co1 O1 C1 O2 -14.1(9) 14
Co1 O1 C1 C2 165.5(5) 14
Co1 O2 C1 O1 174.0(4) 9_654
Co1 O2 C1 C2 -5.6(9) 9_654
S2 C2 C1 O1 -105.2(6) .
S2 C2 C1 O2 74.4(7) .
