#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:21:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179626 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/90/4509054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509054
loop_
_publ_author_name
'Wang, Zuo-Wei'
'Ji, Chang-Chun'
'Li, Jing'
'Guo, Zi-Jian'
'Li, Yi-Zhi'
'Zheng, He-Gen'
_publ_section_title
;
 Synthesis, X-ray Structures, and Fluorescent Properties of Coordination
 Networks Constructed from 2-(2-Pyridinyl-benzimidazolyl) Acetic Anion
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              475
_journal_paper_doi               10.1021/cg8007393
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C15 H10 Co N3 O4'
_chemical_formula_sum            'C15 H10 Co N3 O4'
_chemical_formula_weight         355.19
_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                101.955(5)
_cell_angle_beta                 110.443(4)
_cell_angle_gamma                106.959(4)
_cell_formula_units_Z            2
_cell_length_a                   9.011(2)
_cell_length_b                   9.038(2)
_cell_length_c                   9.638(2)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.4
_cell_volume                     660.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3565
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.7591
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0407
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2118
_reflns_number_total             2533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8007393sup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        660.4(2)
_cod_database_code               4509054
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 0.5160(4) 0.8779(4) 0.6326(4) 0.0278(7) Uani 1 1 d .
C2 C 0.4885(4) 0.9779(4) 0.7426(4) 0.0345(8) Uani 1 1 d .
C3 C 0.6274(5) 1.0733(5) 0.8832(4) 0.0408(9) Uani 1 1 d .
C4 C 0.7908(4) 1.0721(4) 0.9172(4) 0.0362(8) Uani 1 1 d .
C5 C 0.8207(4) 0.9730(4) 0.8097(4) 0.0302(8) Uani 1 1 d .
C6 C 0.6790(4) 0.8738(4) 0.6659(4) 0.0252(7) Uani 1 1 d .
C7 C 0.5054(4) 0.6998(4) 0.4312(3) 0.0229(7) Uani 1 1 d .
C8 C 0.4524(4) 0.5684(4) 0.2823(4) 0.0255(7) Uani 1 1 d .
C9 C 0.2919(4) 0.4956(4) 0.1544(4) 0.0343(8) Uani 1 1 d .
C10 C 0.2644(4) 0.3705(5) 0.0275(4) 0.0376(9) Uani 1 1 d .
C11 C 0.3917(4) 0.3175(4) 0.0302(4) 0.0363(8) Uani 1 1 d .
C12 C 0.5499(4) 0.3981(4) 0.1595(4) 0.0311(8) Uani 1 1 d .
C13 C 0.2268(4) 0.7385(4) 0.4030(4) 0.0271(7) Uani 1 1 d .
C14 C 0.1024(4) 0.5735(4) 0.3877(4) 0.0251(7) Uani 1 1 d .
C15 C 0.9381(4) 0.9864(4) 0.4172(3) 0.0217(6) Uani 1 1 d .
Co1 Co 0.83255(5) 0.67962(5) 0.46303(5) 0.02150(15) Uani 1 1 d .
H2 H 0.3762 0.9733 0.7283 0.051(11) Uiso 1 1 d R
H3 H 0.6134 1.1317 0.9675 0.049(11) Uiso 1 1 d R
H4 H 0.8832 1.1351 1.0171 0.045(11) Uiso 1 1 d R
H5 H 0.9323 0.9679 0.8366 0.029(9) Uiso 1 1 d R
H9 H 0.1897 0.5158 0.1439 0.051(11) Uiso 1 1 d R
H10 H 0.1597 0.3140 -0.0486 0.047(11) Uiso 1 1 d R
H11 H 0.3719 0.2261 -0.0484 0.039(10) Uiso 1 1 d R
H12 H 0.6436 0.3638 0.1722 0.034(9) Uiso 1 1 d R
H13A H 0.2089 0.8290 0.4611 0.024(8) Uiso 1 1 d R
H13B H 0.1908 0.7412 0.2962 0.044(10) Uiso 1 1 d R
N1 N 0.6666(3) 0.7604(3) 0.5376(3) 0.0248(6) Uani 1 1 d .
N2 N 0.5810(3) 0.5220(3) 0.2825(3) 0.0240(6) Uani 1 1 d .
N3 N 0.4082(3) 0.7673(3) 0.4808(3) 0.0246(6) Uani 1 1 d .
O1 O 0.1610(3) 0.4669(3) 0.4038(3) 0.0342(6) Uani 1 1 d .
O2 O -0.0493(3) 0.5591(3) 0.3532(3) 0.0321(5) Uani 1 1 d .
O3 O 0.8323(3) 0.8418(3) 0.3331(2) 0.0311(5) Uani 1 1 d .
O4 O 0.9481(3) 1.1101(3) 0.3744(2) 0.0269(5) 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'
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'
H H 0.0000 0.0000 '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
N3 C1 C2 132.8(3) . .
N3 C1 C6 105.7(3) . .
C2 C1 C6 121.4(3) . .
C3 C2 C1 116.8(3) . .
C3 C2 H2 119.6 . .
C1 C2 H2 123.2 . .
C2 C3 C4 122.3(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 116.7 . .
C5 C4 C3 121.8(3) . .
C5 C4 H4 117.6 . .
C3 C4 H4 120.5 . .
C4 C5 C6 116.3(3) . .
C4 C5 H5 121.2 . .
C6 C5 H5 122.4 . .
N1 C6 C5 130.0(3) . .
N1 C6 C1 108.7(3) . .
C5 C6 C1 121.3(3) . .
N1 C7 N3 112.4(3) . .
N1 C7 C8 118.4(3) . .
N3 C7 C8 129.2(3) . .
N2 C8 C9 121.3(3) . .
N2 C8 C7 112.0(3) . .
C9 C8 C7 126.7(3) . .
C10 C9 C8 118.5(3) . .
C10 C9 H9 113.3 . .
C8 C9 H9 128.0 . .
C11 C10 C9 120.4(3) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.5 . .
C10 C11 C12 118.1(3) . .
C10 C11 H11 121.6 . .
C12 C11 H11 120.2 . .
N2 C12 C11 122.6(3) . .
N2 C12 H12 114.5 . .
C11 C12 H12 122.7 . .
N3 C13 C14 114.5(2) . .
N3 C13 H13A 108.1 . .
C14 C13 H13A 110.2 . .
N3 C13 H13B 113.2 . .
C14 C13 H13B 105.3 . .
H13A C13 H13B 105.2 . .
O1 C14 O2 127.4(3) . .
O1 C14 C13 116.6(3) . .
O2 C14 C13 115.9(3) . .
O3 C15 O4 124.9(3) . .
O3 C15 C15 117.2(3) . 2_776
O4 C15 C15 117.9(3) . 2_776
O1 Co1 O4 98.86(9) 2_666 2_776
O1 Co1 O2 88.39(9) 2_666 1_655
O4 Co1 O2 98.71(9) 2_776 1_655
O1 Co1 N1 90.87(9) 2_666 .
O4 Co1 N1 93.02(9) 2_776 .
O2 Co1 N1 168.23(9) 1_655 .
O1 Co1 O3 177.49(9) 2_666 .
O4 Co1 O3 78.82(8) 2_776 .
O2 Co1 O3 92.89(9) 1_655 .
N1 Co1 O3 88.32(9) . .
O1 Co1 N2 95.00(10) 2_666 .
O4 Co1 N2 162.38(9) 2_776 .
O2 Co1 N2 92.47(9) 1_655 .
N1 Co1 N2 75.89(10) . .
O3 Co1 N2 87.10(9) . .
C7 N1 C6 106.5(3) . .
C7 N1 Co1 115.0(2) . .
C6 N1 Co1 138.2(2) . .
C12 N2 C8 118.9(3) . .
C12 N2 Co1 123.8(2) . .
C8 N2 Co1 116.5(2) . .
C7 N3 C1 106.8(2) . .
C7 N3 C13 131.2(3) . .
C1 N3 C13 122.0(3) . .
C14 O1 Co1 135.4(2) . 2_666
C14 O2 Co1 134.5(2) . 1_455
C15 O3 Co1 112.24(19) . .
C15 O4 Co1 112.20(18) . 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.385(4) .
C1 C2 1.386(4) .
C1 C6 1.404(4) .
C2 C3 1.359(5) .
C2 H2 0.9588 .
C3 C4 1.396(5) .
C3 H3 0.9415 .
C4 C5 1.378(5) .
C4 H4 0.9383 .
C5 C6 1.391(4) .
C5 H5 0.9646 .
C6 N1 1.380(4) .
C7 N1 1.313(4) .
C7 N3 1.360(4) .
C7 C8 1.477(4) .
C8 N2 1.342(4) .
C8 C9 1.381(4) .
C9 C10 1.373(5) .
C9 H9 0.9659 .
C10 C11 1.361(5) .
C10 H10 0.8768 .
C11 C12 1.376(4) .
C11 H11 0.9210 .
C12 N2 1.331(4) .
C12 H12 0.9593 .
C13 N3 1.455(4) .
C13 C14 1.523(4) .
C13 H13A 0.9786 .
C13 H13B 0.9735 .
C14 O1 1.238(4) .
C14 O2 1.248(3) .
C15 O3 1.252(3) .
C15 O4 1.260(4) .
C15 C15 1.512(6) 2_776
Co1 O1 2.025(2) 2_666
Co1 O4 2.094(2) 2_776
Co1 O2 2.104(2) 1_655
Co1 N1 2.111(3) .
Co1 O3 2.116(2) .
Co1 N2 2.128(2) .
O1 Co1 2.025(2) 2_666
O2 Co1 2.104(2) 1_455
O4 Co1 2.094(2) 2_776
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
C2 H2 O4 0.9594 2.5442 3.477(5) 164.01 2_676
C11 H11 O3 0.9211 2.5315 3.112(4) 121.40 2_665
C12 H12 O2 0.9593 2.5138 3.122(5) 121.30 1_655
C13 H13A O4 0.9792 2.5451 3.371(5) 141.97 2_676
