#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:33:49 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/77/7227727.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_7227727
loop_
_publ_author_name
'Zhang, Jian-Yong'
'Shi, Jun-Xia'
'Chen, Liang-Yan'
'Jia, Qin-Xiang'
'Deng, Wei'
'Gao, En-Qing'
_publ_section_title
;
 N-donor auxiliary ligand-directed assembly of CoII compounds with a
 2,2′-dinitro-biphenyl-4,4′-dicarboxylate ligand: structures
 and magnetic properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1738
_journal_paper_doi               10.1039/C7CE00046D
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C26 H18 Co N6 O9'
_chemical_formula_weight         617.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-07 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.944(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.129(3)
_cell_length_b                   11.967(2)
_cell_length_c                   17.318(4)
_cell_measurement_reflns_used    3945
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.36
_cell_volume                     2785.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16690
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0031(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0670
_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)+(0.1382P)²+2.0439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                4377
_reflns_number_total             6350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00046d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227724--7227728.cif.
;
_cod_original_cell_volume        2785.8(10)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7227727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Co1 Co 0.2500 0.59480(5) 0.2500 0.0330(2) Uani 1 2 d S
Co2 Co 0.7500 -0.08646(6) -0.2500 0.0344(2) Uani 1 2 d S
C1 C 0.3286(4) 0.4940(4) 0.1572(3) 0.0543(11) Uani 1 1 d .
C2 C 0.3689(3) 0.4236(4) 0.1019(3) 0.0475(10) Uani 1 1 d .
C3 C 0.3541(4) 0.4564(4) 0.0223(3) 0.0576(12) Uani 1 1 d .
H3A H 0.3228 0.5240 0.0037 0.069 Uiso 1 1 calc R
C4 C 0.3863(4) 0.3880(5) -0.0296(3) 0.0615(13) Uani 1 1 d .
C5 C 0.4325(3) 0.2865(4) -0.0043(3) 0.0501(10) Uani 1 1 d .
C6 C 0.4487(4) 0.2583(4) 0.0756(3) 0.0581(12) Uani 1 1 d .
H6A H 0.4808 0.1913 0.0949 0.070 Uiso 1 1 calc R
C7 C 0.4186(4) 0.3268(4) 0.1287(3) 0.0567(12) Uani 1 1 d .
H7A H 0.4326 0.3062 0.1828 0.068 Uiso 1 1 calc R
C8 C 0.4699(3) 0.2084(4) -0.0559(3) 0.0509(10) Uani 1 1 d .
C9 C 0.5712(4) 0.2054(4) -0.0444(3) 0.0624(13) Uani 1 1 d .
H9A H 0.6136 0.2517 -0.0058 0.075 Uiso 1 1 calc R
C10 C 0.6103(4) 0.1337(4) -0.0903(3) 0.0596(12) Uani 1 1 d .
H10A H 0.6783 0.1345 -0.0828 0.071 Uiso 1 1 calc R
C11 C 0.5509(3) 0.0621(4) -0.1460(3) 0.0475(10) Uani 1 1 d .
C12 C 0.4505(4) 0.0588(4) -0.1545(3) 0.0560(11) Uani 1 1 d .
H12A H 0.4092 0.0081 -0.1900 0.067 Uiso 1 1 calc R
C13 C 0.4126(3) 0.1303(5) -0.1105(3) 0.0571(12) Uani 1 1 d .
C14 C 0.5925(4) -0.0119(4) -0.1987(3) 0.0509(11) Uani 1 1 d .
C15 C 0.0472(3) 0.7210(4) 0.2184(2) 0.0451(9) Uani 1 1 d .
H15A H 0.0268 0.6821 0.2570 0.054 Uiso 1 1 calc R
C16 C -0.0042(3) 0.8036(4) 0.1711(2) 0.0440(9) Uani 1 1 d .
H16A H -0.0653 0.8324 0.1711 0.053 Uiso 1 1 calc R
C17 C 0.1341(3) 0.7734(4) 0.1429(3) 0.0448(9) Uani 1 1 d .
H17A H 0.1844 0.7788 0.1188 0.054 Uiso 1 1 calc R
C18 C 0.0266(3) 0.9205(3) 0.0596(2) 0.0405(9) Uani 1 1 d .
C19 C -0.0271(3) 1.0134(4) 0.0702(3) 0.0478(10) Uani 1 1 d .
H19A H -0.0450 1.0220 0.1173 0.057 Uiso 1 1 calc R
C20 C 0.0537(3) 0.9063(3) -0.0085(3) 0.0481(10) Uani 1 1 d .
H20A H 0.0898 0.8435 -0.0142 0.058 Uiso 1 1 calc R
C21 C 0.8567(3) -0.2764(3) -0.1426(2) 0.0444(9) Uani 1 1 d .
H21A H 0.8762 -0.3102 -0.1836 0.053 Uiso 1 1 calc R
C22 C 0.8363(3) -0.2442(4) -0.0248(2) 0.0471(10) Uani 1 1 d .
H22A H 0.8384 -0.2501 0.0293 0.056 Uiso 1 1 calc R
C23 C 0.7912(3) -0.1643(4) -0.0770(3) 0.0452(9) Uani 1 1 d .
H23A H 0.7564 -0.1043 -0.0649 0.054 Uiso 1 1 calc R
C24 C 0.9406(3) -0.4098(3) -0.0333(2) 0.0422(9) Uani 1 1 d .
C25 C 0.9351(4) -0.4577(5) 0.0375(3) 0.0740(17) Uani 1 1 d .
H25A H 0.8910 -0.4294 0.0630 0.089 Uiso 1 1 calc R
C26 C 1.0050(4) -0.4524(5) -0.0706(3) 0.0734(16) Uani 1 1 d .
H26A H 1.0086 -0.4205 -0.1186 0.088 Uiso 1 1 calc R
N1 N 0.1347(2) 0.7029(3) 0.2012(2) 0.0419(7) Uani 1 1 d .
N2 N 0.0516(2) 0.8368(3) 0.1225(2) 0.0414(7) Uani 1 1 d .
N3 N 0.8039(2) -0.1842(3) -0.1517(2) 0.0412(7) Uani 1 1 d .
N4 N 0.8789(2) -0.3158(3) -0.0663(2) 0.0414(7) Uani 1 1 d .
N5 N 0.3714(6) 0.4296(6) -0.1116(3) 0.114(2) Uani 1 1 d .
N6 N 0.3053(4) 0.1284(7) -0.1242(4) 0.106(2) Uani 1 1 d .
O1 O 0.3447(4) 0.4644(3) 0.2280(2) 0.0868(14) Uani 1 1 d .
O2 O 0.2780(3) 0.5764(4) 0.1312(2) 0.0813(13) Uani 1 1 d .
O3 O 0.6769(3) 0.0177(3) -0.2024(2) 0.0596(9) Uani 1 1 d .
O4 O 0.5444(3) -0.0923(3) -0.2340(2) 0.0701(10) Uani 1 1 d .
O5 O 0.3288(11) 0.5145(10) -0.1306(5) 0.305(8) Uani 1 1 d .
O6 O 0.4085(6) 0.3892(5) -0.1547(3) 0.146(3) Uani 1 1 d .
O7 O 0.2623(4) 0.1946(9) -0.1104(5) 0.227(5) Uani 1 1 d .
O8 O 0.2625(6) 0.0495(11) -0.1480(10) 0.367(11) Uani 1 1 d .
O9 O 0.4046(8) -0.2443(9) -0.3268(6) 0.108(3) Uani 0.50 1 d P
O10 O 0.2922(7) -0.2986(9) -0.4829(8) 0.119(4) Uani 0.50 1 d P
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
N1 Co1 N1 101.63(19) 2 .
N1 Co1 O1 147.06(15) 2 2
N1 Co1 O1 94.12(16) . 2
N1 Co1 O1 94.12(16) 2 .
N1 Co1 O1 147.06(15) . .
O1 Co1 O1 87.7(2) 2 .
N1 Co1 O2 95.67(15) 2 .
N1 Co1 O2 91.53(13) . .
O1 Co1 O2 112.79(16) 2 .
O1 Co1 O2 57.96(14) . .
N1 Co1 O2 91.53(13) 2 2
N1 Co1 O2 95.67(15) . 2
O1 Co1 O2 57.96(14) 2 2
O1 Co1 O2 112.79(16) . 2
O2 Co1 O2 168.6(2) . 2
O3 Co2 O3 100.9(2) 2_654 .
O3 Co2 N3 97.18(14) 2_654 2_654
O3 Co2 N3 128.01(15) . 2_654
O3 Co2 N3 128.01(15) 2_654 .
O3 Co2 N3 97.18(14) . .
N3 Co2 N3 108.90(19) 2_654 .
O2 C1 O1 120.6(4) . .
O2 C1 C2 120.5(5) . .
O1 C1 C2 118.8(5) . .
C7 C2 C3 119.0(4) . .
C7 C2 C1 120.9(4) . .
C3 C2 C1 120.1(4) . .
C2 C3 C4 119.8(4) . .
C5 C4 C3 121.9(4) . .
C5 C4 N5 121.3(4) . .
C3 C4 N5 116.8(5) . .
C6 C5 C4 116.7(4) . .
C6 C5 C8 117.9(4) . .
C4 C5 C8 125.3(4) . .
C5 C6 C7 122.0(4) . .
C2 C7 C6 120.5(4) . .
C9 C8 C13 115.9(4) . .
C9 C8 C5 118.1(4) . .
C13 C8 C5 125.8(4) . .
C8 C9 C10 120.5(5) . .
C11 C10 C9 121.6(4) . .
C10 C11 C12 118.7(4) . .
C10 C11 C14 121.6(4) . .
C12 C11 C14 119.7(4) . .
C13 C12 C11 119.4(5) . .
C12 C13 C8 123.7(4) . .
C12 C13 N6 117.8(5) . .
C8 C13 N6 118.4(4) . .
O4 C14 O3 125.5(4) . .
O4 C14 C11 120.0(4) . .
O3 C14 C11 114.5(4) . .
C16 C15 N1 109.6(3) . .
C15 C16 N2 106.3(3) . .
N1 C17 N2 111.3(3) . .
C20 C18 C19 121.8(4) . .
C20 C18 N2 120.1(4) . .
C19 C18 N2 118.1(4) . .
C18 C19 C20 118.5(4) . 3_575
C18 C20 C19 119.7(4) . 3_575
N3 C21 N4 111.4(4) . .
C23 C22 N4 106.7(3) . .
C22 C23 N3 109.8(4) . .
C26 C24 C25 119.6(4) . .
C26 C24 N4 121.1(4) . .
C25 C24 N4 119.3(4) . .
C24 C25 C26 119.9(5) . 3_745
C24 C26 C25 120.5(4) . 3_745
C17 N1 C15 105.8(3) . .
C17 N1 Co1 122.6(3) . .
C15 N1 Co1 131.6(3) . .
C17 N2 C16 106.9(3) . .
C17 N2 C18 125.5(3) . .
C16 N2 C18 127.6(3) . .
C21 N3 C23 105.4(3) . .
C21 N3 Co2 130.0(3) . .
C23 N3 Co2 124.6(3) . .
C21 N4 C22 106.8(3) . .
C21 N4 C24 126.7(3) . .
C22 N4 C24 126.4(3) . .
O6 N5 O5 118.8(7) . .
O6 N5 C4 122.3(6) . .
O5 N5 C4 118.4(5) . .
O7 N6 O8 115.1(7) . .
O7 N6 C13 125.7(7) . .
O8 N6 C13 119.0(7) . .
C1 O1 Co1 91.9(3) . .
C1 O2 Co1 89.4(3) . .
C14 O3 Co2 118.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.048(3) 2
Co1 N1 2.048(3) .
Co1 O1 2.164(4) 2
Co1 O1 2.164(4) .
Co1 O2 2.222(4) .
Co1 O2 2.222(4) 2
Co2 O3 1.956(3) 2_654
Co2 O3 1.956(3) .
Co2 N3 2.012(3) 2_654
Co2 N3 2.012(3) .
C1 O2 1.219(6) .
C1 O1 1.228(6) .
C1 C2 1.513(6) .
C2 C7 1.361(6) .
C2 C3 1.385(6) .
C3 C4 1.392(6) .
C4 C5 1.385(7) .
C4 N5 1.458(7) .
C5 C6 1.374(6) .
C5 C8 1.496(5) .
C6 C7 1.392(6) .
C8 C9 1.384(6) .
C8 C13 1.398(7) .
C9 C10 1.394(6) .
C10 C11 1.367(7) .
C11 C12 1.380(6) .
C11 C14 1.514(6) .
C12 C13 1.360(6) .
C13 N6 1.462(6) .
C14 O4 1.228(6) .
C14 O3 1.264(5) .
C15 C16 1.346(6) .
C15 N1 1.375(5) .
C16 N2 1.376(5) .
C17 N1 1.314(5) .
C17 N2 1.344(5) .
C18 C20 1.358(6) .
C18 C19 1.391(6) .
C18 N2 1.443(5) .
C19 C20 1.399(6) 3_575
C20 C19 1.399(6) 3_575
C21 N3 1.314(5) .
C21 N4 1.344(5) .
C22 C23 1.335(6) .
C22 N4 1.372(5) .
C23 N3 1.380(5) .
C24 C26 1.367(6) .
C24 C25 1.377(6) .
C24 N4 1.430(5) .
C25 C26 1.380(7) 3_745
C26 C25 1.380(7) 3_745
N5 O6 1.142(6) .
N5 O5 1.176(8) .
N6 O7 1.069(8) .
N6 O8 1.128(10) .
