#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:39:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201747.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_7201747
loop_
_publ_author_name
'Zhong, Rui-Qin'
'Zou, Ru-Qiang'
'Du, Miao'
'Jiang, Ling'
'Yamada, Tetsuya'
'Maruta, Goro'
'Takeda, Sadamu'
'Xu, Qiang'
_publ_section_title
;
 Metal--organic coordination architectures with
 3-pyridin-3-yl-benzoate: crystal structures, fluorescent emission and
 magnetic properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              605
_journal_paper_doi               10.1039/b714491a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C24 H20 Co N2 O6'
_chemical_formula_weight         491.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5166(19)
_cell_length_b                   9.4361(19)
_cell_length_c                   11.740(2)
_cell_measurement_reflns_used    3546
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.45
_cell_volume                     1043.5(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9681
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0262
_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)+(0.0396P)²+0.3563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                2192
_reflns_number_total             2389
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            b714491a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201747
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.01871(9) Uani 1 2 d S . .
N1 N -0.36724(12) 0.18626(12) 0.49901(10) 0.0247(2) Uani 1 1 d . . .
C10 C -0.39750(18) 0.30403(18) 0.55327(16) 0.0414(4) Uani 1 1 d . . .
H10 H -0.4699 0.3012 0.5988 0.050 Uiso 1 1 calc R . .
C11 C -0.3263(2) 0.4297(2) 0.5449(2) 0.0656(7) Uani 1 1 d . . .
H11 H -0.3503 0.5098 0.5842 0.079 Uiso 1 1 calc R . .
O1 O 0.32371(10) 0.12103(11) 0.43307(8) 0.0261(2) Uani 1 1 d . . .
O2 O 0.39857(11) 0.20035(12) 0.27252(10) 0.0361(3) Uani 1 1 d . . .
O1W O 0.46063(12) 0.04246(12) 0.67000(9) 0.0325(2) Uani 1 1 d . . .
H1WA H 0.4934 -0.0200 0.7082 0.039 Uiso 1 1 d R . .
H1WB H 0.4492 0.1136 0.7085 0.039 Uiso 1 1 d R . .
C1 C 0.16443(13) 0.25849(14) 0.30438(11) 0.0223(3) Uani 1 1 d . . .
C2 C 0.06059(14) 0.25382(14) 0.37694(12) 0.0246(3) Uani 1 1 d . . .
H2 H 0.0798 0.2080 0.4476 0.029 Uiso 1 1 calc R . .
C7 C 0.30683(14) 0.18900(14) 0.33936(11) 0.0231(3) Uani 1 1 d . . .
C3 C -0.07122(14) 0.31661(14) 0.34524(12) 0.0250(3) Uani 1 1 d . . .
C9 C -0.26085(14) 0.19275(15) 0.43572(12) 0.0251(3) Uani 1 1 d . . .
H9 H -0.2376 0.1106 0.3988 0.030 Uiso 1 1 calc R . .
C8 C -0.18342(14) 0.31438(15) 0.42197(13) 0.0273(3) Uani 1 1 d . . .
C4 C -0.09875(15) 0.38483(17) 0.23908(14) 0.0329(3) Uani 1 1 d . . .
H4 H -0.1865 0.4275 0.2168 0.040 Uiso 1 1 calc R . .
C6 C 0.13490(15) 0.32639(16) 0.19853(12) 0.0276(3) Uani 1 1 d . . .
H6 H 0.2031 0.3294 0.1492 0.033 Uiso 1 1 calc R . .
C5 C 0.00395(16) 0.38937(18) 0.16670(13) 0.0344(3) Uani 1 1 d . . .
H5 H -0.0153 0.4352 0.0961 0.041 Uiso 1 1 calc R . .
C12 C -0.2185(2) 0.4356(2) 0.4774(2) 0.0559(6) Uani 1 1 d . . .
H12 H -0.1704 0.5200 0.4695 0.067 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
_geom_angle_publ_flag
O1 Co1 O1 180.0 3_656 . ?
O1 Co1 O1W 90.61(5) 3_656 3_656 ?
O1 Co1 O1W 89.39(5) . 3_656 ?
O1 Co1 O1W 89.39(5) 3_656 . ?
O1 Co1 O1W 90.61(5) . . ?
O1W Co1 O1W 180.0 3_656 . ?
O1 Co1 N1 90.45(4) 3_656 1_655 ?
O1 Co1 N1 89.55(4) . 1_655 ?
O1W Co1 N1 88.10(5) 3_656 1_655 ?
O1W Co1 N1 91.90(5) . 1_655 ?
O1 Co1 N1 89.55(4) 3_656 3_556 ?
O1 Co1 N1 90.45(4) . 3_556 ?
O1W Co1 N1 91.90(5) 3_656 3_556 ?
O1W Co1 N1 88.10(5) . 3_556 ?
N1 Co1 N1 180.00(6) 1_655 3_556 ?
C10 N1 C9 117.31(12) . . ?
C10 N1 Co1 120.55(10) . 1_455 ?
C9 N1 Co1 121.84(9) . 1_455 ?
N1 C10 C11 122.85(14) . . ?
N1 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 119.19(16) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C7 O1 Co1 126.93(9) . . ?
Co1 O1W H1WA 106.8 . . ?
Co1 O1W H1WB 136.4 . . ?
H1WA O1W H1WB 111.9 . . ?
C6 C1 C2 119.33(12) . . ?
C6 C1 C7 120.19(12) . . ?
C2 C1 C7 120.48(12) . . ?
C3 C2 C1 120.95(12) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
O2 C7 O1 124.92(12) . . ?
O2 C7 C1 117.97(12) . . ?
O1 C7 C1 117.09(12) . . ?
C2 C3 C4 118.95(13) . . ?
C2 C3 C8 121.92(13) . . ?
C4 C3 C8 119.13(12) . . ?
N1 C9 C8 123.97(13) . . ?
N1 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
C12 C8 C9 117.57(14) . . ?
C12 C8 C3 121.01(13) . . ?
C9 C8 C3 121.34(13) . . ?
C5 C4 C3 120.26(13) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C6 C1 119.93(13) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C6 C5 C4 120.57(14) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C8 C12 C11 119.08(16) . . ?
C8 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0883(10) 3_656 ?
Co1 O1 2.0883(10) . ?
Co1 O1W 2.1206(11) 3_656 ?
Co1 O1W 2.1206(11) . ?
Co1 N1 2.1656(12) 1_655 ?
Co1 N1 2.1656(12) 3_556 ?
N1 C10 1.3326(19) . ?
N1 C9 1.3399(17) . ?
N1 Co1 2.1656(12) 1_455 ?
C10 C11 1.377(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(2) . ?
C11 H11 0.9300 . ?
O1 C7 1.2638(16) . ?
O2 C7 1.2587(16) . ?
O1W H1WA 0.7786 . ?
O1W H1WB 0.8252 . ?
C1 C6 1.3908(19) . ?
C1 C2 1.3942(18) . ?
C1 C7 1.5089(18) . ?
C2 C3 1.3893(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(2) . ?
C3 C8 1.4919(19) . ?
C9 C8 1.386(2) . ?
C9 H9 0.9300 . ?
C8 C12 1.380(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.9300 . ?
C6 C5 1.383(2) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C10 C11 1.1(3) . . . . ?
Co1 N1 C10 C11 -172.67(18) 1_455 . . . ?
N1 C10 C11 C12 0.1(4) . . . . ?
O1 Co1 O1 C7 -51(100) 3_656 . . . ?
O1W Co1 O1 C7 -28.96(12) 3_656 . . . ?
O1W Co1 O1 C7 151.04(12) . . . . ?
N1 Co1 O1 C7 59.15(12) 1_655 . . . ?
N1 Co1 O1 C7 -120.85(12) 3_556 . . . ?
C6 C1 C2 C3 -0.4(2) . . . . ?
C7 C1 C2 C3 -179.56(13) . . . . ?
Co1 O1 C7 O2 -3.7(2) . . . . ?
Co1 O1 C7 C1 174.81(8) . . . . ?
C6 C1 C7 O2 3.2(2) . . . . ?
C2 C1 C7 O2 -177.65(13) . . . . ?
C6 C1 C7 O1 -175.41(13) . . . . ?
C2 C1 C7 O1 3.76(19) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C8 -179.31(13) . . . . ?
C10 N1 C9 C8 -1.3(2) . . . . ?
Co1 N1 C9 C8 172.43(11) 1_455 . . . ?
N1 C9 C8 C12 0.2(2) . . . . ?
N1 C9 C8 C3 -176.70(13) . . . . ?
C2 C3 C8 C12 108.0(2) . . . . ?
C4 C3 C8 C12 -71.4(2) . . . . ?
C2 C3 C8 C9 -75.24(19) . . . . ?
C4 C3 C8 C9 105.40(17) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C8 C3 C4 C5 179.49(14) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C7 C1 C6 C5 179.72(14) . . . . ?
C1 C6 C5 C4 -0.4(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C9 C8 C12 C11 1.1(3) . . . . ?
C3 C8 C12 C11 178.0(2) . . . . ?
C10 C11 C12 C8 -1.2(4) . . . . ?
