#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:10:19 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/81/7238156.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_7238156
loop_
_publ_author_name
'Ji, Chang-Chun'
'Li, Jing'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Eight new complexes based on flexible multicarboxylate ligands:
 synthesis, structures and properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3183
_journal_paper_doi               10.1039/b926324a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C14 H16 Co O9'
_chemical_formula_sum            'C14 H16 Co O9'
_chemical_formula_weight         387.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                87.236(4)
_cell_angle_beta                 89.406(3)
_cell_angle_gamma                84.635(3)
_cell_formula_units_Z            2
_cell_length_a                   4.6809(9)
_cell_length_b                   5.7625(11)
_cell_length_c                   26.781(5)
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.015
_cell_measurement_theta_min      2.528
_cell_volume                     718.4(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3869
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0450
_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)+(0.0463P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                2169
_reflns_number_total             2733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926324a.txt
_cod_data_source_block           90429bm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238156
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
O8 O 1.2610(5) 1.1551(4) 0.04941(9) 0.0275(5) Uani 1 1 d .
O7 O 0.7376(5) 1.3077(4) -0.00148(9) 0.0290(6) Uani 1 1 d .
O5 O 1.0550(5) 0.5665(4) 0.09126(9) 0.0312(6) Uani 1 1 d .
C14 C 0.8425(7) 0.7137(5) 0.09387(12) 0.0239(7) Uani 1 1 d .
O6 O 0.7663(5) 0.8729(4) 0.06155(8) 0.0274(5) Uani 1 1 d .
Co2 Co 1.0000 1.0000 0.0000 0.02161(19) Uani 1 2 d S
Co1 Co 0.5000 0.0000 0.5000 0.01969(18) Uani 1 2 d S
C6 C -0.0897(7) 0.9824(6) 0.26546(13) 0.0258(8) Uani 1 1 d .
C9 C 0.2947(7) 0.9118(6) 0.18601(12) 0.0247(7) Uani 1 1 d .
C13 C 0.6628(7) 0.6949(6) 0.14123(12) 0.0261(8) Uani 1 1 d .
C1 C -0.0139(7) 0.1399(5) 0.43285(12) 0.0218(7) Uani 1 1 d .
H2A H 0.2660 0.3570 0.4005 0.026 Uiso 1 1 d R
H2B H 0.1154 0.2168 0.3610 0.026 Uiso 1 1 d R
C2 C 0.0860(7) 0.3008(6) 0.39146(13) 0.0268(8) Uani 1 1 d .
C3 C -0.0994(7) 0.6425(5) 0.34297(12) 0.0246(7) Uani 1 1 d .
C4 C -0.2927(7) 0.8444(5) 0.34335(13) 0.0281(8) Uani 1 1 d .
H4 H -0.4246 0.8645 0.3693 0.034 Uiso 1 1 calc R
C5 C -0.2862(7) 1.0095(6) 0.30575(13) 0.0307(8) Uani 1 1 d .
H5 H -0.4132 1.1435 0.3064 0.037 Uiso 1 1 calc R
C7 C -0.0757(8) 1.1519(6) 0.22613(13) 0.0333(9) Uani 1 1 d .
H7 H -0.1971 1.2891 0.2266 0.040 Uiso 1 1 calc R
C8 C 0.1127(8) 1.1190(6) 0.18728(13) 0.0319(8) Uani 1 1 d .
H8 H 0.1203 1.2336 0.1618 0.038 Uiso 1 1 calc R
C10 C 0.2911(7) 0.7455(6) 0.22365(13) 0.0273(8) Uani 1 1 d .
H10 H 0.4154 0.6101 0.2226 0.033 Uiso 1 1 calc R
C11 C 0.0984(7) 0.7770(5) 0.26480(12) 0.0231(7) Uani 1 1 d .
C12 C 0.0936(7) 0.6095(6) 0.30480(12) 0.0279(8) Uani 1 1 d .
H12 H 0.2220 0.4761 0.3052 0.034 Uiso 1 1 calc R
H13A H 0.5565 0.5586 0.1407 0.034 Uiso 1 1 d R
H13B H 0.7858 0.6792 0.1702 0.034 Uiso 1 1 d R
O1 O 0.1613(4) -0.0295(4) 0.44706(8) 0.0241(5) Uani 1 1 d .
O2 O -0.2674(4) 0.1818(4) 0.44897(8) 0.0250(5) Uani 1 1 d .
O3 O -0.1255(5) 0.4911(4) 0.38353(9) 0.0333(6) Uani 1 1 d .
O4 O 0.4679(5) 0.8984(4) 0.14429(9) 0.0300(6) Uani 1 1 d .
H7A H 0.7330 1.3672 -0.0299 0.036 Uiso 1 1 d R
H7C H 0.5706 1.2645 0.0034 0.036 Uiso 1 1 d R
H8A H 1.3523 1.0538 0.0668 0.036 Uiso 1 1 d R
H8B H 1.1797 1.2692 0.0648 0.036 Uiso 1 1 d R
O9 O 0.7306(5) -0.3169(4) 0.48228(9) 0.0288(6) Uani 1 1 d .
H9A H 0.6552 -0.3891 0.4597 0.035 Uiso 1 1 d R
H9C H 0.8874 -0.2777 0.4697 0.035 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'
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
Co2 O8 H8A 109.7 . .
Co2 O8 H8B 115.6 . .
H8A O8 H8B 115.9 . .
Co2 O7 H7A 109.6 . .
Co2 O7 H7C 104.0 . .
H7A O7 H7C 104.5 . .
O5 C14 O6 126.5(3) . .
O5 C14 C13 115.4(3) . .
O6 C14 C13 118.1(3) . .
C14 O6 Co2 129.0(2) . .
O7 Co2 O7 180.00(13) 2_775 .
O7 Co2 O8 87.01(9) 2_775 2_775
O7 Co2 O8 92.99(9) . 2_775
O7 Co2 O8 92.99(9) 2_775 .
O7 Co2 O8 87.01(9) . .
O8 Co2 O8 180.00(10) 2_775 .
O7 Co2 O6 90.05(8) 2_775 .
O7 Co2 O6 89.95(8) . .
O8 Co2 O6 90.59(9) 2_775 .
O8 Co2 O6 89.41(9) . .
O7 Co2 O6 89.95(8) 2_775 2_775
O7 Co2 O6 90.05(8) . 2_775
O8 Co2 O6 89.41(9) 2_775 2_775
O8 Co2 O6 90.59(9) . 2_775
O6 Co2 O6 180.00(8) . 2_775
O2 Co1 O2 180.0 2_556 1_655
O2 Co1 O9 88.76(8) 2_556 .
O2 Co1 O9 91.24(8) 1_655 .
O2 Co1 O9 91.24(8) 2_556 2_656
O2 Co1 O9 88.76(8) 1_655 2_656
O9 Co1 O9 180.00(12) . 2_656
O2 Co1 O1 92.49(9) 2_556 2_656
O2 Co1 O1 87.51(9) 1_655 2_656
O9 Co1 O1 85.54(8) . 2_656
O9 Co1 O1 94.46(8) 2_656 2_656
O2 Co1 O1 87.51(9) 2_556 .
O2 Co1 O1 92.49(9) 1_655 .
O9 Co1 O1 94.46(8) . .
O9 Co1 O1 85.54(8) 2_656 .
O1 Co1 O1 180.0 2_656 .
C7 C6 C11 118.9(3) . .
C7 C6 C5 122.6(3) . .
C11 C6 C5 118.5(3) . .
C10 C9 O4 125.4(3) . .
C10 C9 C8 120.7(3) . .
O4 C9 C8 113.8(3) . .
O4 C13 C14 109.5(3) . .
O4 C13 H13A 109.5 . .
C14 C13 H13A 109.8 . .
O4 C13 H13B 109.6 . .
C14 C13 H13B 110.0 . .
H13A C13 H13B 108.5 . .
O1 C1 O2 125.9(3) . .
O1 C1 C2 116.6(3) . .
O2 C1 C2 117.4(3) . .
O3 C2 C1 108.9(2) . .
O3 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
O3 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.4 . .
C12 C3 O3 125.3(3) . .
C12 C3 C4 120.8(3) . .
O3 C3 C4 113.9(3) . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 121.3(3) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C8 C7 C6 121.3(3) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 119.8(3) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C9 C10 C11 120.5(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C6 C11 C12 119.5(3) . .
C6 C11 C10 118.8(3) . .
C12 C11 C10 121.7(3) . .
C3 C12 C11 120.1(3) . .
C3 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C1 O1 Co1 123.3(2) . .
C1 O2 Co1 130.8(2) . 1_455
C3 O3 C2 119.0(2) . .
C9 O4 C13 116.7(2) . .
Co1 O9 H9A 114.5 . .
Co1 O9 H9C 104.7 . .
H9A O9 H9C 105.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O8 Co2 2.096(2) .
O8 H8A 0.8192 .
O8 H8B 0.8505 .
O7 Co2 2.059(2) .
O7 H7A 0.8198 .
O7 H7C 0.8492 .
O5 C14 1.249(4) .
C14 O6 1.260(4) .
C14 C13 1.520(4) .
O6 Co2 2.108(2) .
Co2 O7 2.059(2) 2_775
Co2 O8 2.096(2) 2_775
Co2 O6 2.108(2) 2_775
Co1 O2 2.048(2) 2_556
Co1 O2 2.048(2) 1_655
Co1 O9 2.105(2) .
Co1 O9 2.105(2) 2_656
Co1 O1 2.162(2) 2_656
Co1 O1 2.162(2) .
C6 C7 1.407(4) .
C6 C11 1.408(4) .
C6 C5 1.415(4) .
C9 C10 1.358(4) .
C9 O4 1.375(4) .
C9 C8 1.402(4) .
C13 O4 1.422(4) .
C13 H13A 0.9689 .
C13 H13B 0.9677 .
C1 O1 1.262(4) .
C1 O2 1.264(4) .
C1 C2 1.510(4) .
C2 O3 1.416(4) .
C2 H2A 0.9671 .
C2 H2B 0.9717 .
C3 C12 1.365(4) .
C3 O3 1.372(4) .
C3 C4 1.406(4) .
C4 C5 1.354(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.365(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C10 C11 1.425(4) .
C10 H10 0.9300 .
C11 C12 1.409(4) .
C12 H12 0.9300 .
O2 Co1 2.048(2) 1_455
O9 H9A 0.8488 .
O9 H9C 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9C O1 0.85 2.07 2.852(3) 151.9 1_655
O9 H9A O2 0.85 2.50 3.063(3) 125.1 1_645
O9 H9A O3 0.85 2.38 2.963(3) 126.7 1_645
O8 H8B O5 0.85 1.92 2.759(3) 167.2 1_565
O8 H8A O4 0.82 2.27 3.000(3) 148.6 1_655
O8 H8A O6 0.82 2.12 2.755(3) 134.3 1_655
O7 H7C O6 0.85 2.56 3.152(3) 127.6 2_675
O7 H7C O8 0.85 2.02 2.792(3) 151.0 1_455
O7 H7A O5 0.82 1.95 2.677(3) 147.1 2_775
