#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:07:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180004 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/98/7029867.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_7029867
loop_
_publ_author_name
'Gong, Yun'
'Zhang, Miao Miao'
'Qin, Jian Bo'
'Li, Jian'
'Meng, Jiang Ping'
'Lin, Jian Hua'
_publ_section_title
;
 Metal(ii) complexes synthesized based on quinoline-2,3-dicarboxylate as
 electrocatalysts for the degradation of methyl orange.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8454
_journal_page_last               8460
_journal_paper_doi               10.1039/c3dt53505c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C40 H34 Co N6 O14'
_chemical_formula_weight         881.66
_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                96.438(4)
_cell_angle_beta                 96.446(4)
_cell_angle_gamma                104.773(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6479(4)
_cell_length_b                   9.4452(4)
_cell_length_c                   12.1753(6)
_cell_measurement_reflns_used    4016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1623
_cell_measurement_theta_min      2.4573
_cell_volume                     945.23(8)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       '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  0.0213
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             455
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0305
_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)+(0.0544P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                2522
_reflns_number_total             3021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53505c2.cif
_cod_data_source_block           1206
_cod_depositor_comments
;
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/RSC/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7029866--7029867.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029867
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
Co1 Co 0.5000 1.0000 0.5000 0.02354(15) Uani 1 2 d S
O1 O 0.4652(3) 0.4004(2) 0.19282(17) 0.0612(6) Uani 1 1 d .
O2 O 0.3155(2) 0.5461(2) 0.13792(15) 0.0469(5) Uani 1 1 d .
H2A H 0.3278 0.5125 0.0755 0.070 Uiso 1 1 calc R
O5 O -0.0613(2) 1.1632(2) 0.06973(16) 0.0475(5) Uani 1 1 d .
O3 O 0.6208(2) 0.75282(18) 0.24746(14) 0.0368(4) Uani 1 1 d .
O4 O 0.60457(18) 0.94052(17) 0.36839(13) 0.0304(4) Uani 1 1 d .
N1 N 0.4030(2) 0.7546(2) 0.47355(15) 0.0234(4) Uani 1 1 d .
N2 N 0.2934(2) 1.0081(2) 0.38595(16) 0.0274(5) Uani 1 1 d .
N3 N -0.1340(2) 0.9814(2) 0.17581(16) 0.0296(5) Uani 1 1 d .
H17 H -0.2140 0.9112 0.1863 0.035 Uiso 1 1 calc R
C9 C 0.4386(3) 0.6999(2) 0.37812(19) 0.0250(5) Uani 1 1 d .
C8 C 0.3773(3) 0.5496(3) 0.3292(2) 0.0286(6) Uani 1 1 d .
C7 C 0.2866(3) 0.4546(3) 0.3895(2) 0.0347(6) Uani 1 1 d .
H7 H 0.2487 0.3544 0.3613 0.042 Uiso 1 1 calc R
C6 C 0.2505(3) 0.5062(3) 0.4927(2) 0.0295(6) Uani 1 1 d .
C1 C 0.3046(3) 0.6600(3) 0.53168(19) 0.0260(5) Uani 1 1 d .
C2 C 0.2578(3) 0.7156(3) 0.6307(2) 0.0315(6) Uani 1 1 d .
H2 H 0.2918 0.8166 0.6569 0.038 Uiso 1 1 calc R
C3 C 0.1622(3) 0.6214(3) 0.6888(2) 0.0376(6) Uani 1 1 d .
H3 H 0.1307 0.6593 0.7539 0.045 Uiso 1 1 calc R
C4 C 0.1109(3) 0.4687(3) 0.6516(2) 0.0409(7) Uani 1 1 d .
H4 H 0.0473 0.4059 0.6926 0.049 Uiso 1 1 calc R
C5 C 0.1538(3) 0.4127(3) 0.5563(2) 0.0393(7) Uani 1 1 d .
H5 H 0.1193 0.3112 0.5322 0.047 Uiso 1 1 calc R
C11 C 0.5633(3) 0.8056(3) 0.3248(2) 0.0255(5) Uani 1 1 d .
C10 C 0.3957(3) 0.4922(3) 0.2140(2) 0.0339(6) Uani 1 1 d .
C12 C 0.1461(3) 0.9455(3) 0.4085(2) 0.0360(6) Uani 1 1 d .
H12 H 0.1385 0.9046 0.4744 0.043 Uiso 1 1 calc R
C13 C 0.0062(3) 0.9374(3) 0.3414(2) 0.0353(6) Uani 1 1 d .
H13 H -0.0929 0.8916 0.3616 0.042 Uiso 1 1 calc R
C14 C 0.0124(3) 0.9977(3) 0.24268(19) 0.0260(5) Uani 1 1 d .
C16 C 0.2983(3) 1.0673(3) 0.2907(2) 0.0320(6) Uani 1 1 d .
H16 H 0.3992 1.1120 0.2727 0.038 Uiso 1 1 calc R
C17 C -0.1655(3) 1.0639(3) 0.0957(2) 0.0291(6) Uani 1 1 d .
C15 C 0.1641(3) 1.0661(3) 0.2180(2) 0.0313(6) Uani 1 1 d .
H15 H 0.1748 1.1102 0.1537 0.038 Uiso 1 1 calc R
C18 C -0.3389(3) 1.0281(3) 0.04554(19) 0.0270(5) Uani 1 1 d .
C20 C -0.4043(3) 1.1442(3) 0.0262(2) 0.0330(6) Uani 1 1 d .
H20 H -0.3398 1.2412 0.0436 0.040 Uiso 1 1 calc R
C19 C -0.4352(3) 0.8838(3) 0.0188(2) 0.0329(6) Uani 1 1 d .
H19 H -0.3916 0.8056 0.0311 0.039 Uiso 1 1 calc R
O6 O 0.0494(3) 0.6853(3) 0.1175(2) 0.0631(6) Uani 1 1 d D
O7 O 0.2732(3) 0.4409(3) 0.93207(17) 0.0656(7) Uani 1 1 d D
H6B H 0.061(4) 0.731(4) 0.054(2) 0.105(14) Uiso 1 1 d D
H7A H 0.160(2) 0.402(4) 0.912(3) 0.101(14) Uiso 1 1 d D
H6A H 0.132(3) 0.643(4) 0.131(3) 0.095(14) Uiso 1 1 d D
H7B H 0.324(3) 0.436(4) 0.874(2) 0.089(13) Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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
O4 Co1 O4 180.0 . 2_676
O4 Co1 N2 89.50(7) . .
O4 Co1 N2 90.50(7) 2_676 .
O4 Co1 N2 90.50(7) . 2_676
O4 Co1 N2 89.50(7) 2_676 2_676
N2 Co1 N2 180.0 . 2_676
O4 Co1 N1 78.21(6) . .
O4 Co1 N1 101.79(6) 2_676 .
N2 Co1 N1 87.91(7) . .
N2 Co1 N1 92.09(7) 2_676 .
O4 Co1 N1 101.79(6) . 2_676
O4 Co1 N1 78.21(6) 2_676 2_676
N2 Co1 N1 92.09(7) . 2_676
N2 Co1 N1 87.91(7) 2_676 2_676
N1 Co1 N1 180.00(10) . 2_676
C10 O2 H2A 109.5 . .
C11 O4 Co1 118.26(14) . .
C9 N1 C1 118.7(2) . .
C9 N1 Co1 109.21(13) . .
C1 N1 Co1 131.74(16) . .
C12 N2 C16 115.7(2) . .
C12 N2 Co1 118.33(15) . .
C16 N2 Co1 125.95(15) . .
C17 N3 C14 127.52(19) . .
C17 N3 H17 116.2 . .
C14 N3 H17 116.2 . .
N1 C9 C8 123.7(2) . .
N1 C9 C11 116.2(2) . .
C8 C9 C11 120.0(2) . .
C7 C8 C9 117.5(2) . .
C7 C8 C10 118.5(2) . .
C9 C8 C10 123.9(2) . .
C8 C7 C6 120.8(2) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C6 C1 118.3(2) . .
C7 C6 C5 122.6(2) . .
C1 C6 C5 118.9(2) . .
N1 C1 C2 120.2(2) . .
N1 C1 C6 120.7(2) . .
C2 C1 C6 119.1(2) . .
C3 C2 C1 120.0(2) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.9(3) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 120.1(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.9(2) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
O3 C11 O4 125.4(2) . .
O3 C11 C9 117.9(2) . .
O4 C11 C9 116.6(2) . .
O1 C10 O2 124.1(3) . .
O1 C10 C8 124.0(2) . .
O2 C10 C8 111.7(2) . .
N2 C12 C13 124.3(2) . .
N2 C12 H12 117.9 . .
C13 C12 H12 117.9 . .
C12 C13 C14 119.7(2) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 N3 117.0(2) . .
C13 C14 C15 117.3(2) . .
N3 C14 C15 125.6(2) . .
N2 C16 C15 124.4(2) . .
N2 C16 H16 117.8 . .
C15 C16 H16 117.8 . .
O5 C17 N3 122.7(2) . .
O5 C17 C18 122.5(2) . .
N3 C17 C18 114.72(19) . .
C16 C15 C14 118.6(2) . .
C16 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
C19 C18 C20 119.6(2) . .
C19 C18 C17 122.1(2) . .
C20 C18 C17 118.3(2) . .
C19 C20 C18 120.2(2) 2_475 .
C19 C20 H20 119.9 2_475 .
C18 C20 H20 119.9 . .
C20 C19 C18 120.2(2) 2_475 .
C20 C19 H19 119.9 2_475 .
C18 C19 H19 119.9 . .
H6B O6 H6A 109(2) . .
H7A O7 H7B 112(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.0208(16) .
Co1 O4 2.0208(16) 2_676
Co1 N2 2.1594(18) .
Co1 N2 2.1594(18) 2_676
Co1 N1 2.2274(18) .
Co1 N1 2.2274(18) 2_676
O1 C10 1.195(3) .
O2 C10 1.320(3) .
O2 H2A 0.8200 .
O5 C17 1.221(3) .
O3 C11 1.229(3) .
O4 C11 1.267(3) .
N1 C9 1.318(3) .
N1 C1 1.383(3) .
N2 C12 1.333(3) .
N2 C16 1.343(3) .
N3 C17 1.360(3) .
N3 C14 1.389(3) .
N3 H17 0.8600 .
C9 C8 1.416(3) .
C9 C11 1.528(3) .
C8 C7 1.370(3) .
C8 C10 1.487(3) .
C7 C6 1.394(3) .
C7 H7 0.9300 .
C6 C1 1.415(3) .
C6 C5 1.415(3) .
C1 C2 1.404(3) .
C2 C3 1.369(3) .
C2 H2 0.9300 .
C3 C4 1.402(4) .
C3 H3 0.9300 .
C4 C5 1.350(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C12 C13 1.362(3) .
C12 H12 0.9300 .
C13 C14 1.387(3) .
C13 H13 0.9300 .
C14 C15 1.389(3) .
C16 C15 1.375(3) .
C16 H16 0.9300 .
C17 C18 1.492(3) .
C15 H15 0.9300 .
C18 C19 1.384(3) .
C18 C20 1.386(3) .
C20 C19 1.381(3) 2_475
C20 H20 0.9300 .
C19 C20 1.381(3) 2_475
C19 H19 0.9300 .
O6 H6B 0.932(17) .
O6 H6A 0.913(17) .
O7 H7A 0.943(18) .
O7 H7B 0.880(17) .
