#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:33:49 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/77/7227726.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_7227726
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            'C28 H21 Co N6 O8.5'
_chemical_formula_weight         636.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4893(16)
_cell_length_b                   12.6182(11)
_cell_length_c                   24.8950(18)
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.5820
_cell_measurement_theta_min      3.1490
_cell_volume                     5493.9(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19697
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.8743
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0608
_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)+(0.0329P)²+2.7418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3397
_reflns_number_total             5404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00046d2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      'Pbca '
_cod_original_formula_sum        'C28 H21 Co N6 O8.50'
_cod_database_code               7227726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Co1 Co 0.24096(3) 0.65949(4) 0.391686(18) 0.03418(17) Uani 1 1 d .
C1 C 0.2516(2) 0.7190(3) 0.29021(16) 0.0419(10) Uani 1 1 d .
C2 C 0.2515(2) 0.7852(3) 0.23969(14) 0.0375(9) Uani 1 1 d .
C3 C 0.2055(3) 0.8732(3) 0.23560(16) 0.0509(12) Uani 1 1 d .
H3A H 0.1718 0.8895 0.2633 0.061 Uiso 1 1 calc R
C4 C 0.2088(3) 0.9373(3) 0.19101(16) 0.0534(12) Uani 1 1 d .
H4A H 0.1762 0.9954 0.1888 0.064 Uiso 1 1 calc R
C5 C 0.2592(2) 0.9178(3) 0.14939(14) 0.0370(9) Uani 1 1 d .
C6 C 0.3029(2) 0.8263(3) 0.15385(14) 0.0348(9) Uani 1 1 d .
C7 C 0.2988(2) 0.7605(3) 0.19772(14) 0.0363(9) Uani 1 1 d .
H7A H 0.3281 0.6991 0.1989 0.044 Uiso 1 1 calc R
C8 C 0.2596(2) 0.9913(3) 0.10223(14) 0.0375(9) Uani 1 1 d .
C9 C 0.2075(2) 0.9741(3) 0.06096(15) 0.0477(11) Uani 1 1 d .
H9A H 0.1750 0.9159 0.0627 0.057 Uiso 1 1 calc R
C10 C 0.2031(2) 1.0414(3) 0.01772(15) 0.0465(11) Uani 1 1 d .
H10A H 0.1673 1.0281 -0.0091 0.056 Uiso 1 1 calc R
C11 C 0.2503(2) 1.1280(3) 0.01318(14) 0.0366(9) Uani 1 1 d .
C12 C 0.3024(2) 1.1467(3) 0.05318(15) 0.0379(10) Uani 1 1 d .
H12A H 0.3357 1.2039 0.0506 0.046 Uiso 1 1 calc R
C13 C 0.3055(2) 1.0805(3) 0.09739(14) 0.0394(10) Uani 1 1 d .
C14 C 0.2440(2) 1.2021(3) -0.03402(15) 0.0395(10) Uani 1 1 d .
C15 C 0.1455(2) 0.4732(3) 0.35101(15) 0.0403(10) Uani 1 1 d .
H15A H 0.1827 0.4529 0.3264 0.048 Uiso 1 1 calc R
C16 C 0.0408(2) 0.4748(4) 0.39711(17) 0.0531(12) Uani 1 1 d .
H16A H -0.0071 0.4577 0.4108 0.064 Uiso 1 1 calc R
C17 C 0.0847(2) 0.5577(4) 0.41144(16) 0.0475(11) Uani 1 1 d .
H17A H 0.0718 0.6079 0.4372 0.057 Uiso 1 1 calc R
C18 C 0.0582(3) 0.3207(3) 0.33413(17) 0.0532(12) Uani 1 1 d .
H18A H 0.0193 0.2876 0.3563 0.064 Uiso 1 1 calc R
H18B H 0.1024 0.2744 0.3340 0.064 Uiso 1 1 calc R
C19 C 0.0281(2) 0.3293(3) 0.27768(16) 0.0390(10) Uani 1 1 d .
C20 C 0.0058(2) 0.2389(3) 0.25215(18) 0.0560(12) Uani 1 1 d .
H20A H 0.0096 0.1744 0.2701 0.067 Uiso 1 1 calc R
C21 C -0.0222(3) 0.2405(3) 0.20053(17) 0.0543(12) Uani 1 1 d .
H21A H -0.0366 0.1774 0.1841 0.065 Uiso 1 1 calc R
C22 C -0.0288(2) 0.3341(3) 0.17324(15) 0.0365(9) Uani 1 1 d .
C23 C -0.0075(2) 0.4247(4) 0.19833(17) 0.0570(13) Uani 1 1 d .
H23A H -0.0115 0.4890 0.1803 0.068 Uiso 1 1 calc R
C24 C 0.0204(3) 0.4230(3) 0.25057(18) 0.0596(13) Uani 1 1 d .
H24A H 0.0340 0.4862 0.2673 0.072 Uiso 1 1 calc R
C25 C -0.0579(2) 0.3321(3) 0.11590(15) 0.0430(10) Uani 1 1 d .
H25A H -0.0163 0.3119 0.0923 0.052 Uiso 1 1 calc R
H25B H -0.0974 0.2785 0.1129 0.052 Uiso 1 1 calc R
C26 C -0.1562(2) 0.4736(3) 0.11199(15) 0.0397(10) Uani 1 1 d .
H26A H -0.1913 0.4385 0.1337 0.048 Uiso 1 1 calc R
C27 C -0.1027(3) 0.5904(4) 0.06327(19) 0.0633(14) Uani 1 1 d .
H27A H -0.0933 0.6527 0.0445 0.076 Uiso 1 1 calc R
C28 C -0.0543(3) 0.5074(4) 0.06684(19) 0.0642(14) Uani 1 1 d .
H28A H -0.0063 0.5020 0.0510 0.077 Uiso 1 1 calc R
O1 O 0.22609(16) 0.7635(2) 0.33220(10) 0.0491(7) Uani 1 1 d .
O2 O 0.27837(19) 0.6292(3) 0.28962(11) 0.0645(9) Uani 1 1 d .
O3 O 0.18838(17) 1.1956(2) -0.06436(11) 0.0540(8) Uani 1 1 d .
O4 O 0.29706(15) 1.2695(2) -0.04059(10) 0.0435(7) Uani 1 1 d .
O5 O 0.37952(17) 0.7053(3) 0.10998(12) 0.0628(9) Uani 1 1 d .
O6 O 0.37797(18) 0.8645(3) 0.07980(13) 0.0791(11) Uani 1 1 d .
O7 O 0.3582(2) 1.0673(3) 0.18203(14) 0.0943(13) Uani 1 1 d .
O8 O 0.4072(3) 1.1742(5) 0.12942(18) 0.158(3) Uani 1 1 d .
O9 O 0.4706(8) 0.6823(10) -0.0027(5) 0.222(7) Uani 0.50 1 d P
N1 N 0.15105(18) 0.5572(2) 0.38244(12) 0.0379(8) Uani 1 1 d .
N2 N 0.07993(19) 0.4211(3) 0.35875(13) 0.0424(8) Uani 1 1 d .
N3 N -0.08887(17) 0.4335(3) 0.09795(12) 0.0391(8) Uani 1 1 d .
N4 N -0.16766(17) 0.5683(3) 0.09164(12) 0.0377(8) Uani 1 1 d .
N5 N 0.35667(19) 0.7959(3) 0.11127(14) 0.0476(9) Uani 1 1 d .
N6 N 0.3609(2) 1.1080(3) 0.13913(16) 0.0599(11) 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'
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
O1 Co1 N4 129.22(12) . 6_656
O1 Co1 O4 106.55(11) . 2_575
N4 Co1 O4 110.03(11) 6_656 2_575
O1 Co1 N1 103.35(12) . .
N4 Co1 N1 105.82(13) 6_656 .
O4 Co1 N1 96.93(12) 2_575 .
O2 C1 O1 123.6(4) . .
O2 C1 C2 120.1(4) . .
O1 C1 C2 116.2(4) . .
C7 C2 C3 118.8(4) . .
C7 C2 C1 120.6(4) . .
C3 C2 C1 120.6(4) . .
C4 C3 C2 120.7(4) . .
C3 C4 C5 121.8(4) . .
C4 C5 C6 116.0(3) . .
C4 C5 C8 118.8(4) . .
C6 C5 C8 125.1(3) . .
C7 C6 C5 122.5(3) . .
C7 C6 N5 116.7(3) . .
C5 C6 N5 120.8(3) . .
C2 C7 C6 120.1(4) . .
C13 C8 C9 116.2(3) . .
C13 C8 C5 125.0(3) . .
C9 C8 C5 118.7(3) . .
C10 C9 C8 121.3(4) . .
C9 C10 C11 121.5(4) . .
C12 C11 C10 118.5(4) . .
C12 C11 C14 120.6(4) . .
C10 C11 C14 120.9(4) . .
C11 C12 C13 120.0(4) . .
C12 C13 C8 122.4(3) . .
C12 C13 N6 116.6(4) . .
C8 C13 N6 120.9(4) . .
O3 C14 O4 122.8(4) . .
O3 C14 C11 119.6(4) . .
O4 C14 C11 117.6(4) . .
N1 C15 N2 111.9(4) . .
C17 C16 N2 106.7(4) . .
C16 C17 N1 109.9(4) . .
N2 C18 C19 115.0(3) . .
C20 C19 C24 117.7(4) . .
C20 C19 C18 118.4(4) . .
C24 C19 C18 123.8(4) . .
C19 C20 C21 121.7(4) . .
C22 C21 C20 120.5(4) . .
C23 C22 C21 118.4(4) . .
C23 C22 C25 122.8(4) . .
C21 C22 C25 118.8(4) . .
C22 C23 C24 121.1(4) . .
C19 C24 C23 120.6(4) . .
N3 C25 C22 113.5(3) . .
N4 C26 N3 112.3(4) . .
C28 C27 N4 109.2(4) . .
C27 C28 N3 107.0(4) . .
C1 O1 Co1 106.0(2) . .
C14 O4 Co1 99.4(2) . 2_574
C15 N1 C17 104.7(3) . .
C15 N1 Co1 129.0(3) . .
C17 N1 Co1 126.1(3) . .
C15 N2 C16 106.7(4) . .
C15 N2 C18 126.3(4) . .
C16 N2 C18 126.8(4) . .
C26 N3 C28 106.5(4) . .
C26 N3 C25 125.6(3) . .
C28 N3 C25 127.8(4) . .
C26 N4 C27 105.0(3) . .
C26 N4 Co1 124.2(3) . 6_556
C27 N4 Co1 130.6(3) . 6_556
O5 N5 O6 123.3(4) . .
O5 N5 C6 118.5(4) . .
O6 N5 C6 118.2(4) . .
O7 N6 O8 121.0(4) . .
O7 N6 C13 120.7(4) . .
O8 N6 C13 118.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.996(3) .
Co1 N4 2.013(3) 6_656
Co1 O4 2.022(2) 2_575
Co1 N1 2.047(3) .
C1 O2 1.225(5) .
C1 O1 1.268(5) .
C1 C2 1.510(5) .
C2 C7 1.368(5) .
C2 C3 1.375(5) .
C3 C4 1.375(5) .
C4 C5 1.382(5) .
C5 C6 1.389(5) .
C5 C8 1.496(5) .
C6 C7 1.374(5) .
C6 N5 1.468(5) .
C8 C13 1.388(5) .
C8 C9 1.390(5) .
C9 C10 1.373(5) .
C10 C11 1.374(5) .
C11 C12 1.370(5) .
C11 C14 1.506(5) .
C12 C13 1.383(5) .
C13 N6 1.462(5) .
C14 O3 1.234(4) .
C14 O4 1.270(4) .
C15 N1 1.320(5) .
C15 N2 1.335(4) .
C16 C17 1.346(6) .
C16 N2 1.356(5) .
C17 N1 1.367(5) .
C18 N2 1.457(5) .
C18 C19 1.504(5) .
C19 C20 1.363(5) .
C19 C24 1.368(5) .
C20 C21 1.375(5) .
C21 C22 1.368(5) .
C22 C23 1.355(5) .
C22 C25 1.515(5) .
C23 C24 1.389(5) .
C25 N3 1.459(5) .
C26 N4 1.313(5) .
C26 N3 1.329(4) .
C27 C28 1.349(6) .
C27 N4 1.367(5) .
C28 N3 1.355(5) .
O4 Co1 2.022(2) 2_574
O5 N5 1.211(4) .
O6 N5 1.225(4) .
O7 N6 1.186(4) .
O8 N6 1.188(5) .
N4 Co1 2.013(3) 6_556
