#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/79/1507910.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_1507910
loop_
_publ_author_name
'Liu, Lu'
'Li, Xiaoli'
'Xu, Chunying'
'Han, Gang'
'Zhao, Ying'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Construction of six coordination networks based on a flexible
 bis(methylbenzimidazole) ligand and isomeric benzenedicarboxylates
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              66
_journal_page_last               74
_journal_paper_doi               10.1016/j.ica.2012.04.043
_journal_volume                  391
_journal_year                    2012
_chemical_formula_moiety         'C27 H24 Co N4 O4'
_chemical_formula_sum            'C27 H24 Co N4 O4'
_chemical_formula_weight         527.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.512(2)
_cell_length_b                   17.457(4)
_cell_length_c                   12.642(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2436.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32361
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9018
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0504P)²+0.8660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                6143
_reflns_number_total             6543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-391-66-74-4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2436.2(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507910
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.73867(2) 0.150745(13) 0.207831(18) 0.02550(8) Uani 1 1 d .
O1 O 0.59170(12) 0.21323(9) 0.16821(11) 0.0387(3) Uani 1 1 d .
O2 O 0.62563(15) 0.26325(9) 0.33578(12) 0.0477(4) Uani 1 1 d .
O3 O 0.33445(12) 0.36456(9) -0.14040(11) 0.0368(3) Uani 1 1 d .
O4 O 0.17519(14) 0.42617(10) -0.11724(13) 0.0485(4) Uani 1 1 d .
N1 N 0.69263(13) 0.06272(8) 0.09910(12) 0.0273(3) Uani 1 1 d .
N2 N 0.67261(13) -0.04940(8) 0.01277(12) 0.0275(3) Uani 1 1 d .
N3 N 0.86610(13) 0.20392(9) 0.14684(12) 0.0294(3) Uani 1 1 d .
N4 N 1.03390(13) 0.21647(9) 0.09423(13) 0.0301(3) Uani 1 1 d .
C1 C 0.84056(17) -0.20614(11) -0.09029(17) 0.0331(4) Uani 1 1 d .
H1A H 0.8209 -0.2466 -0.0456 0.040 Uiso 1 1 calc R
H1B H 0.7865 -0.2111 -0.1643 0.040 Uiso 1 1 calc R
C2 C 0.81866(17) -0.12926(11) -0.04336(17) 0.0335(4) Uani 1 1 d .
H2A H 0.8168 -0.0895 -0.0975 0.040 Uiso 1 1 calc R
H2B H 0.8852 -0.1181 0.0216 0.040 Uiso 1 1 calc R
C3 C 0.69983(17) -0.12807(10) -0.01230(16) 0.0303(4) Uani 1 1 d .
H3A H 0.6348 -0.1477 -0.0730 0.036 Uiso 1 1 calc R
H3B H 0.7067 -0.1605 0.0515 0.036 Uiso 1 1 calc R
C4 C 0.55472(17) -0.00346(12) -0.17824(15) 0.0344(4) Uani 1 1 d .
H4 H 0.5453 -0.0507 -0.2136 0.041 Uiso 1 1 calc R
C5 C 0.50837(19) 0.06307(13) -0.23342(16) 0.0402(4) Uani 1 1 d .
H5 H 0.4670 0.0607 -0.3081 0.048 Uiso 1 1 calc R
C6 C 0.5223(2) 0.13369(13) -0.17953(17) 0.0418(5) Uani 1 1 d .
H6 H 0.4906 0.1773 -0.2196 0.050 Uiso 1 1 calc R
C7 C 0.58181(19) 0.14074(11) -0.06845(16) 0.0354(4) Uani 1 1 d .
H7 H 0.5895 0.1879 -0.0330 0.043 Uiso 1 1 calc R
C8 C 0.62965(15) 0.07435(10) -0.01174(14) 0.0270(3) Uani 1 1 d .
C9 C 0.61632(15) 0.00413(10) -0.06662(14) 0.0269(3) Uani 1 1 d .
C10 C 0.71722(16) -0.01153(10) 0.10969(14) 0.0274(3) Uani 1 1 d .
C11 C 0.7856(2) -0.04923(12) 0.21398(16) 0.0384(4) Uani 1 1 d .
H11A H 0.8684 -0.0561 0.2141 0.058 Uiso 1 1 calc R
H11B H 0.7500 -0.0982 0.2198 0.058 Uiso 1 1 calc R
H11C H 0.7826 -0.0178 0.2754 0.058 Uiso 1 1 calc R
C12 C 1.0290(2) 0.10872(14) 0.2241(2) 0.0497(6) Uani 1 1 d .
H12A H 0.9919 0.1031 0.2828 0.075 Uiso 1 1 calc R
H12B H 1.1146 0.1163 0.2547 0.075 Uiso 1 1 calc R
H12C H 1.0149 0.0634 0.1792 0.075 Uiso 1 1 calc R
C13 C 0.97572(17) 0.17602(11) 0.15530(15) 0.0310(4) Uani 1 1 d .
C14 C 0.85267(16) 0.26755(10) 0.07771(14) 0.0274(3) Uani 1 1 d .
C15 C 0.95742(16) 0.27576(10) 0.04368(14) 0.0291(3) Uani 1 1 d .
C16 C 0.9716(2) 0.33512(11) -0.02443(17) 0.0387(4) Uani 1 1 d .
H16 H 1.0404 0.3394 -0.0486 0.046 Uiso 1 1 calc R
C17 C 0.8783(2) 0.38751(12) -0.05441(18) 0.0456(5) Uani 1 1 d .
H17 H 0.8847 0.4282 -0.1000 0.055 Uiso 1 1 calc R
C18 C 0.7746(2) 0.38139(12) -0.01849(18) 0.0430(5) Uani 1 1 d .
H18 H 0.7146 0.4187 -0.0389 0.052 Uiso 1 1 calc R
C19 C 0.75948(18) 0.32089(11) 0.04690(16) 0.0351(4) Uani 1 1 d .
H19 H 0.6896 0.3161 0.0694 0.042 Uiso 1 1 calc R
C20 C 0.56739(16) 0.25890(10) 0.23859(14) 0.0278(3) Uani 1 1 d .
C21 C 0.45950(16) 0.31047(10) 0.19381(14) 0.0273(3) Uani 1 1 d .
C22 C 0.41769(15) 0.32746(10) 0.08186(14) 0.0263(3) Uani 1 1 d .
H22 H 0.4551 0.3052 0.0332 0.032 Uiso 1 1 calc R
C23 C 0.32058(16) 0.37729(10) 0.04169(14) 0.0277(3) Uani 1 1 d .
C24 C 0.27137(17) 0.39188(11) -0.08032(15) 0.0319(4) Uani 1 1 d .
C25 C 0.26451(18) 0.40960(11) 0.11539(16) 0.0351(4) Uani 1 1 d .
H25 H 0.1995 0.4428 0.0896 0.042 Uiso 1 1 calc R
C26 C 0.30499(19) 0.39252(13) 0.22652(17) 0.0404(5) Uani 1 1 d .
H26 H 0.2666 0.4139 0.2750 0.048 Uiso 1 1 calc R
C27 C 0.40256(18) 0.34371(11) 0.26603(15) 0.0348(4) Uani 1 1 d .
H27 H 0.4302 0.3331 0.3411 0.042 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'
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'
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
O3 Co1 O1 122.52(6) 4_666 .
O3 Co1 N1 122.09(6) 4_666 .
O1 Co1 N1 102.01(6) . .
O3 Co1 N3 99.60(6) 4_666 .
O1 Co1 N3 107.99(6) . .
N1 Co1 N3 99.47(6) . .
C20 O1 Co1 120.80(12) . .
C24 O3 Co1 112.23(12) . 4_565
C10 N1 C8 106.17(14) . .
C10 N1 Co1 131.67(12) . .
C8 N1 Co1 122.04(11) . .
C10 N2 C9 107.68(14) . .
C10 N2 C3 127.07(15) . .
C9 N2 C3 124.01(14) . .
C13 N3 C14 106.05(15) . .
C13 N3 Co1 124.43(13) . .
C14 N3 Co1 128.97(12) . .
C13 N4 C15 107.37(14) . .
C13 N4 C1 127.19(16) . 3_755
C15 N4 C1 125.13(15) . 3_755
N4 C1 C2 113.30(15) 3_755 .
C1 C2 C3 111.91(15) . .
N2 C3 C2 109.33(15) . .
C5 C4 C9 116.35(18) . .
C4 C5 C6 121.44(18) . .
C7 C6 C5 121.99(19) . .
C6 C7 C8 117.32(18) . .
C7 C8 C9 120.26(16) . .
C7 C8 N1 130.87(16) . .
C9 C8 N1 108.87(15) . .
N2 C9 C4 131.77(17) . .
N2 C9 C8 105.59(14) . .
C4 C9 C8 122.63(17) . .
N1 C10 N2 111.69(15) . .
N1 C10 C11 124.60(16) . .
N2 C10 C11 123.71(16) . .
N3 C13 N4 112.02(16) . .
N3 C13 C12 124.17(17) . .
N4 C13 C12 123.81(17) . .
C19 C14 N3 130.44(17) . .
C19 C14 C15 120.64(17) . .
N3 C14 C15 108.82(15) . .
C16 C15 N4 132.12(17) . .
C16 C15 C14 122.12(17) . .
N4 C15 C14 105.73(15) . .
C17 C16 C15 116.53(19) . .
C16 C17 C18 122.05(19) . .
C19 C18 C17 121.13(19) . .
C18 C19 C14 117.48(18) . .
O2 C20 O1 124.72(17) . .
O2 C20 C21 119.87(16) . .
O1 C20 C21 115.40(15) . .
C22 C21 C27 119.12(17) . .
C22 C21 C20 121.29(15) . .
C27 C21 C20 119.56(16) . .
C21 C22 C23 120.92(16) . .
C22 C23 C25 118.99(16) . .
C22 C23 C24 120.55(16) . .
C25 C23 C24 120.32(16) . .
O4 C24 O3 123.85(18) . .
O4 C24 C23 120.53(18) . .
O3 C24 C23 115.59(16) . .
C26 C25 C23 120.38(17) . .
C25 C26 C27 120.30(17) . .
C26 C27 C21 120.28(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.9410(15) 4_666
Co1 O1 1.9552(14) .
Co1 N1 2.0294(15) .
Co1 N3 2.0616(15) .
O1 C20 1.283(2) .
O2 C20 1.224(2) .
O3 C24 1.282(2) .
O3 Co1 1.9410(15) 4_565
O4 C24 1.228(2) .
N1 C10 1.325(2) .
N1 C8 1.398(2) .
N2 C10 1.358(2) .
N2 C9 1.390(2) .
N2 C3 1.463(2) .
N3 C13 1.328(2) .
N3 C14 1.395(2) .
N4 C13 1.355(2) .
N4 C15 1.391(2) .
N4 C1 1.471(2) 3_755
C1 N4 1.471(2) 3_755
C1 C2 1.517(3) .
C2 C3 1.527(3) .
C4 C5 1.382(3) .
C4 C9 1.394(2) .
C5 C6 1.396(3) .
C6 C7 1.382(3) .
C7 C8 1.392(2) .
C8 C9 1.395(2) .
C10 C11 1.484(3) .
C12 C13 1.487(3) .
C14 C19 1.390(3) .
C14 C15 1.398(2) .
C15 C16 1.386(3) .
C16 C17 1.379(3) .
C17 C18 1.397(3) .
C18 C19 1.382(3) .
C20 C21 1.508(2) .
C21 C22 1.391(2) .
C21 C27 1.393(2) .
C22 C23 1.394(2) .
C23 C25 1.394(2) .
C23 C24 1.506(2) .
C25 C26 1.381(3) .
C26 C27 1.385(3) .
