#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:05:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179879 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/75/7017565.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_7017565
loop_
_publ_author_name
'Gong, Yun'
'Qin, Jianbo'
'Wu, Tao'
'Li, Jinghua'
'Yang, Li'
'Cao, Rong'
_publ_section_title
;
 Synthesis, structural characterization and anion-sensing studies of
 metal(ii) complexes based on 3,3',4,4'-oxydiphthalate and N-donor
 ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1961
_journal_page_last               1970
_journal_paper_doi               10.1039/c1dt11179e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C28 H16 Co N2 O10'
_chemical_formula_weight         599.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.750(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.319(7)
_cell_length_b                   11.905(3)
_cell_length_c                   8.666(3)
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      3.0588
_cell_volume                     2486.0(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku Mercury 70 diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9451
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.2500
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0384
_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)+(0.0432P)²+6.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2510
_reflns_number_total             2740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11179e.txt
_cod_data_source_block           051201
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic 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        2485.9(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7017565
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.0000 0.5000 0.0000 0.01566(13) Uani 1 2 d S
O1 O 0.03358(6) 0.65532(12) 0.06032(17) 0.0211(3) Uani 1 1 d .
O6 O 0.0000 0.45102(17) 0.2500 0.0196(4) Uani 1 2 d S
O5 O 0.0000 1.04831(17) 0.2500 0.0258(5) Uani 1 2 d S
O2 O 0.07754(7) 0.69809(14) -0.1430(2) 0.0305(4) Uani 1 1 d .
N1 N -0.08043(7) 0.56829(14) -0.0140(2) 0.0202(4) Uani 1 1 d .
C7 C 0.06300(8) 0.71836(16) -0.0139(2) 0.0188(4) Uani 1 1 d .
C6 C 0.03445(9) 0.88514(17) 0.1214(3) 0.0206(4) Uani 1 1 d .
H6 H 0.0000 0.8504 0.1146 0.025 Uiso 1 1 calc R
C2 C 0.12959(9) 0.88431(18) 0.0715(3) 0.0227(4) Uani 1 1 d .
C1 C 0.07780(8) 0.83051(16) 0.0636(2) 0.0190(4) Uani 1 1 d .
O4 O 0.21812(9) 0.88423(19) -0.0134(4) 0.0664(8) Uani 1 1 d .
O3 O 0.18573(8) 0.72167(17) 0.0594(3) 0.0504(5) Uani 1 1 d .
C8 C 0.18029(9) 0.8270(2) 0.0303(3) 0.0310(5) Uani 1 1 d .
C4 C 0.09176(9) 1.04730(18) 0.1900(3) 0.0260(5) Uani 1 1 d .
H4 H 0.0962 1.1200 0.2289 0.031 Uiso 1 1 calc R
C12 C -0.17612(10) 0.5702(2) -0.1210(3) 0.0381(6) Uani 1 1 d .
H12 H -0.2048 0.5380 -0.1882 0.046 Uiso 1 1 calc R
C9 C -0.08982(9) 0.65824(19) 0.0708(3) 0.0261(5) Uani 1 1 d .
H9 H -0.0603 0.6888 0.1368 0.031 Uiso 1 1 calc R
C10 C -0.14124(10) 0.7077(2) 0.0650(3) 0.0331(6) Uani 1 1 d .
H10 H -0.1460 0.7707 0.1253 0.040 Uiso 1 1 calc R
C5 C 0.04164(9) 0.99103(16) 0.1894(3) 0.0202(4) Uani 1 1 d .
C14 C -0.24266(10) 0.7077(3) -0.0408(3) 0.0421(7) Uani 1 1 d .
H14 H -0.2702 0.6734 -0.1098 0.050 Uiso 1 1 calc R
C11 C -0.18621(9) 0.6625(2) -0.0322(3) 0.0319(5) Uani 1 1 d .
C13 C -0.12324(9) 0.5259(2) -0.1094(3) 0.0307(5) Uani 1 1 d .
H13 H -0.1171 0.4641 -0.1705 0.037 Uiso 1 1 calc R
C3 C 0.13503(10) 0.99336(18) 0.1317(3) 0.0267(5) Uani 1 1 d .
H3 H 0.1687 1.0307 0.1327 0.032 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
O1 Co1 O1 180.00(7) . 5_565
O1 Co1 N1 89.92(6) . 5_565
O1 Co1 N1 90.08(6) 5_565 5_565
O1 Co1 N1 90.08(6) . .
O1 Co1 N1 89.92(6) 5_565 .
N1 Co1 N1 180.00(4) 5_565 .
O1 Co1 O6 92.28(6) . .
O1 Co1 O6 87.72(6) 5_565 .
N1 Co1 O6 88.00(5) 5_565 .
N1 Co1 O6 92.00(5) . .
O1 Co1 O6 87.72(6) . 5_565
O1 Co1 O6 92.28(6) 5_565 5_565
N1 Co1 O6 92.00(5) 5_565 5_565
N1 Co1 O6 88.00(5) . 5_565
O6 Co1 O6 180.00(10) . 5_565
C7 O1 Co1 129.28(13) . .
Co1 O6 Co1 149.87(10) 2 .
C5 O5 C5 120.9(2) . 2
C9 N1 C13 117.76(18) . .
C9 N1 Co1 120.27(14) . .
C13 N1 Co1 121.94(15) . .
O2 C7 O1 126.14(19) . .
O2 C7 C1 119.40(18) . .
O1 C7 C1 114.37(18) . .
C1 C6 C5 121.25(19) . .
C1 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C3 C2 C1 118.7(2) . .
C3 C2 C8 118.27(19) . .
C1 C2 C8 122.88(19) . .
C6 C1 C2 119.19(19) . .
C6 C1 C7 115.21(18) . .
C2 C1 C7 125.46(19) . .
O4 C8 O3 122.3(2) . .
O4 C8 C2 119.4(2) . .
O3 C8 C2 117.8(2) . .
C3 C4 C5 118.96(19) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C13 C12 C11 119.8(2) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
N1 C9 C10 123.0(2) . .
N1 C9 H9 118.5 . .
C10 C9 H9 118.5 . .
C9 C10 C11 119.4(2) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
O5 C5 C4 116.61(18) . .
O5 C5 C6 123.43(19) . .
C4 C5 C6 119.8(2) . .
C14 C14 C11 125.2(3) 7_465 .
C14 C14 H14 117.4 7_465 .
C11 C14 H14 117.4 . .
C12 C11 C10 117.3(2) . .
C12 C11 C14 119.9(2) . .
C10 C11 C14 122.8(2) . .
N1 C13 C12 122.7(2) . .
N1 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C4 C3 C2 121.9(2) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0601(14) .
Co1 O1 2.0601(14) 5_565
Co1 N1 2.1066(17) 5_565
Co1 N1 2.1066(17) .
Co1 O6 2.2435(8) .
Co1 O6 2.2435(8) 5_565
O1 C7 1.270(2) .
O6 Co1 2.2435(8) 2
O5 C5 1.382(2) .
O5 C5 1.382(2) 2
O2 C7 1.242(3) .
N1 C9 1.335(3) .
N1 C13 1.338(3) .
C7 C1 1.516(3) .
C6 C1 1.388(3) .
C6 C5 1.392(3) .
C6 H6 0.9300 .
C2 C3 1.399(3) .
C2 C1 1.406(3) .
C2 C8 1.494(3) .
O4 C8 1.244(3) .
O3 C8 1.282(3) .
C4 C3 1.385(3) .
C4 C5 1.390(3) .
C4 H4 0.9300 .
C12 C13 1.381(3) .
C12 C11 1.382(3) .
C12 H12 0.9300 .
C9 C10 1.377(3) .
C9 H9 0.9300 .
C10 C11 1.396(3) .
C10 H10 0.9300 .
C14 C14 1.309(5) 7_465
C14 C11 1.467(3) .
C14 H14 0.9300 .
C13 H13 0.9300 .
C3 H3 0.9300 .
