#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205072.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_7205072
loop_
_publ_author_name
'Ji, Chang-Chun'
'Li, Jing'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Solvothermal synthesis, structures and physical properties of four new
 complexes constructed from multi-variant tricarboxylate ligand and
 pyridyl-based ligands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              459
_journal_paper_doi               10.1039/c003986a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H14 Co N O7'
_chemical_formula_sum            'C20 H14 Co N O7'
_chemical_formula_weight         439.25
_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                93.719(6)
_cell_angle_beta                 99.179(6)
_cell_angle_gamma                94.856(7)
_cell_formula_units_Z            2
_cell_length_a                   6.930(2)
_cell_length_b                   9.658(3)
_cell_length_c                   13.022(4)
_cell_measurement_reflns_used    510
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.5158
_cell_measurement_theta_min      2.549
_cell_volume                     854.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4604
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0640
_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)+(0.0965P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                2233
_reflns_number_total             3272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C003986A.TXT
_cod_data_source_block           80919bm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205072
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8579(7) 0.2951(5) -0.1185(4) 0.0368(10) Uani 1 1 d . . .
C2 C 0.8374(7) 0.3330(5) -0.0070(3) 0.0352(10) Uani 1 1 d . . .
C3 C 0.7462(7) 0.4493(5) 0.0192(4) 0.0403(11) Uani 1 1 d . . .
H3 H 0.6946 0.5043 -0.0324 0.048 Uiso 1 1 calc R . .
C4 C 0.7318(7) 0.4840(5) 0.1244(4) 0.0417(12) Uani 1 1 d . . .
H4 H 0.6751 0.5634 0.1439 0.050 Uiso 1 1 calc R . .
C5 C 0.8069(7) 0.3933(5) 0.1995(4) 0.0385(11) Uani 1 1 d . . .
C6 C 0.8919(7) 0.2738(5) 0.1730(4) 0.0361(10) Uani 1 1 d . . .
H6 H 0.9346 0.2149 0.2239 0.043 Uiso 1 1 calc R . .
C7 C 0.9128(8) 0.2425(5) 0.0695(4) 0.0427(12) Uani 1 1 d . . .
H7 H 0.9741 0.1650 0.0507 0.051 Uiso 1 1 calc R . .
C8 C 0.7849(7) 0.4277(5) 0.3120(4) 0.0465(13) Uani 1 1 d . . .
C9 C 0.7963(8) 0.5644(5) 0.3554(4) 0.0426(12) Uani 1 1 d . . .
H9 H 0.8206 0.6381 0.3152 0.051 Uiso 1 1 calc R . .
C10 C 0.7716(7) 0.5911(5) 0.4588(3) 0.0390(11) Uani 1 1 d . . .
C11 C 0.7399(7) 0.4815(5) 0.5200(4) 0.0402(11) Uani 1 1 d . . .
H11 H 0.7293 0.4992 0.5898 0.048 Uiso 1 1 calc R . .
C12 C 0.7243(7) 0.3466(5) 0.4766(4) 0.0386(11) Uani 1 1 d . . .
C13 C 0.7493(7) 0.3136(5) 0.3720(4) 0.0367(11) Uani 1 1 d . . .
H13 H 0.7427 0.2219 0.3442 0.044 Uiso 1 1 calc R . .
C14 C 0.7706(8) 0.7377(5) 0.5015(4) 0.0407(11) Uani 1 1 d . . .
C15 C 0.6863(7) 0.2279(5) 0.5402(4) 0.0387(11) Uani 1 1 d . . .
C16 C 0.4701(7) 1.0626(5) 0.7688(4) 0.0355(10) Uani 1 1 d . . .
H16 H 0.4183 1.1217 0.7202 0.043 Uiso 1 1 calc R . .
C17 C 0.4325(7) 1.0824(5) 0.8723(4) 0.0412(11) Uani 1 1 d . . .
H17 H 0.3580 1.1521 0.8922 0.049 Uiso 1 1 calc R . .
C18 C 0.5145(7) 0.9901(5) 0.9439(3) 0.0350(10) Uani 1 1 d . . .
C19 C 0.6183(8) 0.8834(6) 0.9097(4) 0.0440(12) Uani 1 1 d . . .
H19 H 0.6673 0.8194 0.9550 0.053 Uiso 1 1 calc R . .
C20 C 0.6468(7) 0.8749(5) 0.8064(4) 0.0397(11) Uani 1 1 d . . .
H20 H 0.7179 0.8051 0.7832 0.048 Uiso 1 1 calc R . .
Co1 Co 0.67711(10) 0.95672(7) 0.59388(5) 0.0389(2) Uani 1 1 d . . .
N1 N 0.5733(6) 0.9660(4) 0.7380(3) 0.0378(9) Uani 1 1 d . . .
O1 O 0.9536(5) 0.2030(4) -0.1433(2) 0.0403(8) Uani 1 1 d . . .
O2 O 0.7624(5) 0.3737(4) -0.1834(3) 0.0429(8) Uani 1 1 d . . .
H2A H 0.7799 0.3492 -0.2444 0.064 Uiso 1 1 d R . .
O3 O 0.7212(5) 0.7534(3) 0.5903(2) 0.0386(8) Uani 1 1 d . . .
O4 O 0.8026(5) 0.8383(4) 0.4526(3) 0.0443(8) Uani 1 1 d . . .
O5 O 0.6351(5) 0.1084(3) 0.4944(2) 0.0381(7) Uani 1 1 d . . .
O6 O 0.7042(5) 0.2486(3) 0.6360(2) 0.0405(8) Uani 1 1 d . . .
O7 O 0.9629(5) 1.0257(4) 0.6691(3) 0.0467(9) Uani 1 1 d . . .
H7C H 0.9369 1.0323 0.7301 0.056 Uiso 1 1 d R . .
H7A H 1.0023 1.1095 0.6665 0.056 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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'
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 C1 O2 125.0(4) . . ?
O1 C1 C2 122.9(4) . . ?
O2 C1 C2 112.1(4) . . ?
C3 C2 C7 122.0(4) . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 117.2(4) . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 C8 119.6(4) . . ?
C4 C5 C8 117.7(4) . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 118.2(4) . . ?
C6 C7 H7 120.9 . . ?
C2 C7 H7 120.9 . . ?
C9 C8 C13 120.8(5) . . ?
C9 C8 C5 122.2(5) . . ?
C13 C8 C5 116.9(4) . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 C14 120.3(4) . . ?
C9 C10 C14 119.4(4) . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 122.5(5) . . ?
C11 C12 C15 120.3(4) . . ?
C13 C12 C15 117.2(4) . . ?
C8 C13 C12 116.7(4) . . ?
C8 C13 H13 121.7 . . ?
C12 C13 H13 121.7 . . ?
O4 C14 O3 120.6(4) . . ?
O4 C14 C10 123.4(5) . . ?
O3 C14 C10 115.9(5) . . ?
O6 C15 O5 121.6(5) . . ?
O6 C15 C12 119.6(4) . . ?
O5 C15 C12 118.8(4) . . ?
N1 C16 C17 123.6(4) . . ?
N1 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C18 116.4(4) . . ?
C16 C17 H17 121.8 . . ?
C18 C17 H17 121.8 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 C18 121.5(5) . 2_677 ?
C17 C18 C18 118.6(5) . 2_677 ?
C20 C19 C18 118.5(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N1 C20 C19 121.8(4) . . ?
N1 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O3 Co1 O5 139.33(13) . 1_565 ?
O3 Co1 O7 94.68(13) . . ?
O5 Co1 O7 99.20(14) 1_565 . ?
O3 Co1 N1 96.25(15) . . ?
O5 Co1 N1 121.38(15) 1_565 . ?
O7 Co1 N1 90.89(15) . . ?
O3 Co1 O5 87.80(13) . 2_666 ?
O5 Co1 O5 77.53(14) 1_565 2_666 ?
O7 Co1 O5 176.73(13) . 2_666 ?
N1 Co1 O5 90.95(14) . 2_666 ?
C16 N1 C20 119.8(4) . . ?
C16 N1 Co1 124.4(3) . . ?
C20 N1 Co1 115.0(3) . . ?
C1 O2 H2A 108.4 . . ?
C14 O3 Co1 99.7(3) . . ?
C15 O5 Co1 111.6(3) . 1_545 ?
C15 O5 Co1 122.8(3) . 2_666 ?
Co1 O5 Co1 102.47(14) 1_545 2_666 ?
Co1 O7 H7C 96.5 . . ?
Co1 O7 H7A 117.6 . . ?
H7C O7 H7A 97.4 . . ?
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
C1 O1 1.211(5) . ?
C1 O2 1.311(5) . ?
C1 C2 1.506(6) . ?
C2 C3 1.384(7) . ?
C2 C7 1.433(7) . ?
C3 C4 1.410(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(7) . ?
C5 C8 1.515(7) . ?
C6 C7 1.395(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.392(7) . ?
C8 C13 1.418(8) . ?
C9 C10 1.395(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(7) . ?
C10 C14 1.488(7) . ?
C11 C12 1.375(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.419(7) . ?
C12 C15 1.486(7) . ?
C13 H13 0.9300 . ?
C14 O4 1.220(6) . ?
C14 O3 1.262(6) . ?
C15 O6 1.235(6) . ?
C15 O5 1.260(6) . ?
C16 N1 1.303(6) . ?
C16 C17 1.417(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.418(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(7) . ?
C18 C18 1.508(9) 2_677 ?
C19 C20 1.389(7) . ?
C19 H19 0.9300 . ?
C20 N1 1.364(6) . ?
C20 H20 0.9300 . ?
Co1 O3 2.012(3) . ?
Co1 O5 2.027(3) 1_565 ?
Co1 O7 2.097(4) . ?
Co1 N1 2.114(4) . ?
Co1 O5 2.298(3) 2_666 ?
O2 H2A 0.8435 . ?
O5 Co1 2.027(3) 1_545 ?
O5 Co1 2.298(3) 2_666 ?
O7 H7C 0.8418 . ?
O7 H7A 0.8361 . ?
