#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/34/4513474.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_4513474
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Maity, Dilip Kumar'
'Mondal, Rajarshi'
'Colacio, Enrique'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Two Series of Isostructural Coordination Polymers with Isomeric
 Benzenedicarboxylates and Different Azine Based N,N′-Donor
 Ligands: Syntheses, Characterization and Magnetic Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4427
_journal_paper_doi               10.1021/acs.cgd.5b00741
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C26 H19 Co N6 O4'
_chemical_formula_weight         538.40
_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                91.0230(10)
_cell_angle_beta                 104.2540(10)
_cell_angle_gamma                101.3860(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3602(2)
_cell_length_b                   10.0943(2)
_cell_length_c                   15.6447(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     1251.36(5)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20535
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.8769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0384
_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)+(0.0462P)²+0.2050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                4545
_reflns_number_total             5707
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg5b00741_si_001.cif
_cod_data_source_block           DG3
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513472--4513478.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513474
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
C5 C 0.2010(3) 0.0150(2) 0.60904(13) 0.0310(5) Uani 1 1 d .
H1 H 0.1268 -0.0442 0.5639 0.037 Uiso 1 1 calc R
C4 C 0.1891(3) -0.0028(2) 0.69438(13) 0.0343(5) Uani 1 1 d .
H2 H 0.1085 -0.0729 0.7060 0.041 Uiso 1 1 calc R
C3 C 0.2972(3) 0.0839(2) 0.76284(13) 0.0345(5) Uani 1 1 d .
C2 C 0.4136(3) 0.1885(2) 0.74125(14) 0.0399(5) Uani 1 1 d .
H4 H 0.4876 0.2503 0.7851 0.048 Uiso 1 1 calc R
C1 C 0.4172(3) 0.1988(2) 0.65458(13) 0.0370(5) Uani 1 1 d .
H5 H 0.4955 0.2690 0.6410 0.044 Uiso 1 1 calc R
C6 C 0.2830(3) 0.0648(3) 0.85331(14) 0.0426(6) Uani 1 1 d .
C7 C 0.4496(3) 0.1681(3) 1.06465(14) 0.0420(6) Uani 1 1 d .
C8 C 0.4230(3) 0.1562(2) 1.15331(13) 0.0372(5) Uani 1 1 d .
C9 C 0.5321(3) 0.2373(3) 1.22372(14) 0.0478(6) Uani 1 1 d .
H9 H 0.6249 0.2985 1.2153 0.057 Uiso 1 1 calc R
C10 C 0.5038(3) 0.2276(3) 1.30638(14) 0.0433(6) Uani 1 1 d .
H10 H 0.5787 0.2837 1.3530 0.052 Uiso 1 1 calc R
C11 C 0.2680(3) 0.0637(3) 1.25454(14) 0.0434(6) Uani 1 1 d .
H11 H 0.1762 0.0033 1.2648 0.052 Uiso 1 1 calc R
C12 C 0.2867(3) 0.0678(3) 1.16999(14) 0.0472(6) Uani 1 1 d .
H12 H 0.2088 0.0118 1.1243 0.057 Uiso 1 1 calc R
C13 C 0.2026(2) 0.3302(2) 0.43260(12) 0.0270(4) Uani 1 1 d .
C14 C 0.1270(2) 0.4536(2) 0.41418(13) 0.0285(4) Uani 1 1 d .
C15 C -0.0419(3) 0.4394(2) 0.37153(16) 0.0421(6) Uani 1 1 d .
H15 H -0.1099 0.3535 0.3558 0.051 Uiso 1 1 calc R
C16 C -0.1101(3) 0.5535(2) 0.35217(18) 0.0529(7) Uani 1 1 d .
H16 H -0.2236 0.5440 0.3234 0.064 Uiso 1 1 calc R
C17 C -0.0091(3) 0.6810(2) 0.37564(15) 0.0402(5) Uani 1 1 d .
H17 H -0.0547 0.7572 0.3615 0.048 Uiso 1 1 calc R
C18 C 0.1595(2) 0.69646(19) 0.42005(12) 0.0264(4) Uani 1 1 d .
C19 C 0.2279(2) 0.58138(19) 0.43916(12) 0.0259(4) Uani 1 1 d .
H19 H 0.3410 0.5907 0.4686 0.031 Uiso 1 1 calc R
C20 C 0.2683(2) 0.83460(19) 0.44858(12) 0.0249(4) Uani 1 1 d .
C21 C 0.2981(6) 0.4324(5) 0.9813(5) 0.118(2) Uani 1 1 d .
C22 C 0.1575(5) 0.3813(4) 1.0224(4) 0.1043(16) Uani 1 1 d .
C23 C 0.1747(5) 0.4033(5) 1.1113(4) 0.1240(18) Uani 1 1 d .
H23 H 0.2751 0.4520 1.1480 0.149 Uiso 1 1 calc R
C24 C 0.0387(6) 0.3510(5) 1.1449(4) 0.1194(16) Uani 1 1 d .
H24 H 0.0526 0.3646 1.2054 0.143 Uiso 1 1 calc R
C25 C -0.1227(5) 0.2640(4) 1.0123(4) 0.1141(16) Uani 1 1 d .
H25 H -0.2248 0.2160 0.9769 0.137 Uiso 1 1 calc R
C26 C 0.0074(5) 0.3113(4) 0.9725(4) 0.1145(16) Uani 1 1 d .
H26 H -0.0088 0.2949 0.9120 0.137 Uiso 1 1 calc R
N1 N 0.3141(2) 0.11334(17) 0.58810(10) 0.0282(4) Uani 1 1 d .
N2 N 0.3858(3) 0.1351(2) 0.91858(12) 0.0492(5) Uani 1 1 d .
N3 N 0.3425(3) 0.1028(2) 0.99835(12) 0.0489(5) Uani 1 1 d .
N4 N 0.3742(2) 0.14174(18) 1.32289(10) 0.0318(4) Uani 1 1 d .
N5 N -0.1090(5) 0.2835(4) 1.0976(3) 0.1161(13) Uani 1 1 d .
N6 N 0.4426(4) 0.4814(3) 1.0260(3) 0.1277(16) Uani 1 1 d .
O1 O 0.35606(17) 0.34486(14) 0.46962(10) 0.0366(3) Uani 1 1 d .
O2 O 0.11252(18) 0.21469(14) 0.40948(10) 0.0367(3) Uani 1 1 d .
O3 O 0.40841(17) 0.84397(14) 0.50191(9) 0.0325(3) Uani 1 1 d .
O4 O 0.20997(17) 0.93547(13) 0.41843(9) 0.0305(3) Uani 1 1 d .
Co1 Co 0.33889(3) 0.12990(3) 0.455229(16) 0.02357(9) Uani 1 1 d .
H6 H 0.188(3) 0.000(3) 0.8605(17) 0.065(8) Uiso 1 1 d .
H7 H 0.544(3) 0.231(3) 1.0571(16) 0.050(7) Uiso 1 1 d .
H21 H 0.268(5) 0.420(4) 0.917(2) 0.104(17) Uiso 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
N1 C5 C4 123.03(18) . .
C5 C4 C3 119.79(19) . .
C4 C3 C2 117.49(18) . .
C4 C3 C6 119.4(2) . .
C2 C3 C6 123.1(2) . .
C1 C2 C3 119.0(2) . .
N1 C1 C2 123.64(19) . .
N2 C6 C3 121.9(2) . .
N3 C7 C8 120.8(2) . .
C9 C8 C12 117.30(19) . .
C9 C8 C7 120.3(2) . .
C12 C8 C7 122.4(2) . .
C10 C9 C8 119.9(2) . .
N4 C10 C9 123.0(2) . .
N4 C11 C12 123.5(2) . .
C11 C12 C8 119.2(2) . .
O1 C13 O2 120.69(18) . .
O1 C13 C14 119.34(17) . .
O2 C13 C14 119.96(17) . .
O1 C13 Co1 59.34(10) . .
O2 C13 Co1 61.42(10) . .
C14 C13 Co1 176.05(14) . .
C15 C14 C19 120.14(19) . .
C15 C14 C13 120.17(18) . .
C19 C14 C13 119.68(17) . .
C14 C15 C16 120.0(2) . .
C17 C16 C15 119.9(2) . .
C16 C17 C18 120.5(2) . .
C17 C18 C19 119.34(18) . .
C17 C18 C20 120.81(18) . .
C19 C18 C20 119.84(17) . .
C14 C19 C18 119.97(18) . .
O3 C20 O4 123.71(18) . .
O3 C20 C18 118.59(17) . .
O4 C20 C18 117.68(17) . .
N6 C21 C22 122.1(6) . .
C26 C22 C23 117.9(4) . .
C26 C22 C21 120.5(5) . .
C23 C22 C21 121.6(5) . .
C22 C23 C24 118.2(5) . .
N5 C24 C23 125.0(5) . .
N5 C25 C26 123.5(5) . .
C22 C26 C25 119.6(5) . .
C5 N1 C1 117.06(17) . .
C5 N1 Co1 121.83(13) . .
C1 N1 Co1 121.06(13) . .
C6 N2 N3 111.7(2) . .
C7 N3 N2 112.1(2) . .
C10 N4 C11 117.08(17) . .
C10 N4 Co1 121.10(14) . 1_556
C11 N4 Co1 121.82(14) . 1_556
C24 N5 C25 115.7(4) . .
C21 N6 N6 112.8(6) . 2_667
C13 O1 Co1 90.69(12) . .
C13 O2 Co1 88.60(12) . .
C20 O3 Co1 158.07(13) . 2_666
C20 O4 Co1 122.19(13) . 1_565
O3 Co1 O4 116.01(6) 2_666 1_545
O3 Co1 N1 90.83(6) 2_666 .
O4 Co1 N1 92.20(6) 1_545 .
O3 Co1 O1 90.71(6) 2_666 .
O4 Co1 O1 153.17(6) 1_545 .
N1 Co1 O1 89.66(6) . .
O3 Co1 N4 86.86(6) 2_666 1_554
O4 Co1 N4 87.40(6) 1_545 1_554
N1 Co1 N4 177.20(6) . 1_554
O1 Co1 N4 91.94(6) . 1_554
O3 Co1 O2 150.06(6) 2_666 .
O4 Co1 O2 93.25(5) 1_545 .
N1 Co1 O2 94.48(6) . .
O1 Co1 O2 59.93(5) . .
N4 Co1 O2 88.31(6) 1_554 .
O3 Co1 C13 120.36(6) 2_666 .
O4 Co1 C13 123.23(6) 1_545 .
N1 Co1 C13 93.25(6) . .
O1 Co1 C13 29.97(6) . .
N4 Co1 C13 89.29(6) 1_554 .
O2 Co1 C13 29.99(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 N1 1.334(2) .
C5 C4 1.375(3) .
C4 C3 1.381(3) .
C3 C2 1.394(3) .
C3 C6 1.462(3) .
C2 C1 1.369(3) .
C1 N1 1.343(3) .
C6 N2 1.259(3) .
C7 N3 1.264(3) .
C7 C8 1.461(3) .
C8 C9 1.376(3) .
C8 C12 1.384(3) .
C9 C10 1.373(3) .
C10 N4 1.329(3) .
C11 N4 1.334(3) .
C11 C12 1.370(3) .
C13 O1 1.249(2) .
C13 O2 1.250(2) .
C13 C14 1.506(3) .
C13 Co1 2.500(2) .
C14 C15 1.383(3) .
C14 C19 1.385(3) .
C15 C16 1.389(3) .
C16 C17 1.380(3) .
C17 C18 1.386(3) .
C18 C19 1.399(3) .
C18 C20 1.499(3) .
C20 O3 1.245(2) .
C20 O4 1.264(2) .
C21 N6 1.236(7) .
C21 C22 1.485(5) .
C22 C26 1.353(6) .
C22 C23 1.372(7) .
C23 C24 1.383(5) .
C24 N5 1.318(5) .
C25 N5 1.319(6) .
C25 C26 1.393(5) .
N1 Co1 2.1454(15) .
N2 N3 1.409(2) .
N4 Co1 2.1644(16) 1_556
N6 N6 1.406(6) 2_667
O1 Co1 2.1503(14) .
O2 Co1 2.1956(14) .
O3 Co1 2.0146(13) 2_666
O4 Co1 2.0405(13) 1_565
Co1 O3 2.0146(13) 2_666
Co1 O4 2.0405(13) 1_545
Co1 N4 2.1644(16) 1_554
