#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:59:14 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244460 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/89/7238914.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_7238914
loop_
_publ_author_name
'Panja, Anangamohan'
_publ_section_title
;
 A series of tetrabromocatecholate chelated cobalt(iii) complexes with
 various N-donor ancillary ligands: syntheses, crystal structures,
 co-crystallization, thermally induced valence tautomerism and
 electrochemical studies
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              4954
_journal_paper_doi               10.1039/c3ra22897e
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C26 H26 Br8 Co N5 O5'
_chemical_formula_weight         1186.73
_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_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                96.351(2)
_cell_angle_beta                 93.693(2)
_cell_angle_gamma                104.486(2)
_cell_formula_units_Z            2
_cell_length_a                   10.637(3)
_cell_length_b                   10.995(3)
_cell_length_c                   16.387(4)
_cell_measurement_reflns_used    19209
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     1835.7(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997) and Mercury (CCDC)'
_computing_publication_material  'shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13511
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    9.215
_exptl_absorpt_correction_T_max  0.4043
_exptl_absorpt_correction_T_min  0.2601
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            Green-red
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.329
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0562
_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)+(0.1101P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                5730
_reflns_number_total             8322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra22897e.txt
_cod_data_source_block           complex8
_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_cell_volume        1835.7(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238914
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
Br4 Br 0.59317(6) 0.33011(7) 0.24142(4) 0.05055(18) Uani 1 1 d . . .
Br3 Br 0.46086(7) 0.56548(7) 0.19940(5) 0.0574(2) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 0.5000 0.0336(2) Uani 1 2 d S . .
Br5 Br 0.39413(7) 0.06861(7) 0.34925(4) 0.0550(2) Uani 1 1 d . . .
Br1 Br 0.22559(6) 0.25895(7) -0.10472(4) 0.05191(19) Uani 1 1 d . . .
Co1 Co 0.5000 0.0000 0.0000 0.0379(3) Uani 1 2 d S . .
Br2 Br 0.27831(8) 0.53018(7) 0.02133(5) 0.0608(2) Uani 1 1 d . . .
Br8 Br 0.15407(8) -0.35769(8) 0.58614(5) 0.0665(2) Uani 1 1 d . . .
O1 O 0.5410(4) 0.1235(4) 0.0943(2) 0.0429(9) Uani 1 1 d . . .
C5 C 0.4372(5) 0.4190(6) 0.1214(4) 0.0395(12) Uani 1 1 d . . .
C11 C 0.1712(5) -0.1370(6) 0.5108(3) 0.0380(12) Uani 1 1 d . . .
O4 O 0.1533(4) 0.0370(4) 0.4452(2) 0.0394(9) Uani 1 1 d . . .
C4 C 0.3598(6) 0.4023(6) 0.0481(4) 0.0429(13) Uani 1 1 d . . .
O3 O 0.0700(4) -0.1196(4) 0.5507(2) 0.0386(9) Uani 1 1 d . . .
C6 C 0.4963(5) 0.3218(6) 0.1397(3) 0.0383(12) Uani 1 1 d . . .
C13 C 0.3293(5) -0.0561(6) 0.4163(4) 0.0414(13) Uani 1 1 d . . .
C10 C 0.6314(7) 0.1141(7) -0.1317(4) 0.0519(16) Uani 1 1 d . . .
H10 H 0.5518 0.0810 -0.1633 0.062 Uiso 1 1 calc R . .
N1 N 0.6416(5) 0.0981(5) -0.0521(3) 0.0425(11) Uani 1 1 d . . .
O2 O 0.3881(4) 0.0931(4) -0.0423(2) 0.0426(9) Uani 1 1 d . . .
C16 C 0.2322(6) -0.2336(6) 0.5208(4) 0.0429(13) Uani 1 1 d . . .
C3 C 0.3405(5) 0.2930(6) -0.0072(4) 0.0393(12) Uani 1 1 d . . .
C2 C 0.4018(5) 0.1980(6) 0.0080(3) 0.0363(12) Uani 1 1 d . . .
N3 N 0.0811(5) 0.1399(5) 0.5874(3) 0.0386(10) Uani 1 1 d . . .
C12 C 0.2186(5) -0.0502(6) 0.4563(3) 0.0351(11) Uani 1 1 d . . .
C15 C 0.3409(6) -0.2436(7) 0.4793(4) 0.0468(14) Uani 1 1 d . . .
C1 C 0.4846(5) 0.2156(6) 0.0828(3) 0.0383(12) Uani 1 1 d . . .
Br6 Br 0.53702(7) -0.16426(9) 0.37158(6) 0.0701(2) Uani 1 1 d . . .
Br7 Br 0.42094(9) -0.37522(9) 0.49549(6) 0.0753(3) Uani 1 1 d . . .
C14 C 0.3897(6) -0.1544(7) 0.4289(4) 0.0478(15) Uani 1 1 d . . .
N5 N 0.9318(11) 0.7390(11) 0.7868(5) 0.101(3) Uani 1 1 d . . .
C24 C 0.9098(15) 0.9164(13) 0.8836(13) 0.137(6) Uani 1 1 d . . .
H24A H 0.8612 0.9281 0.9299 0.205 Uiso 1 1 calc R . .
H24B H 0.8831 0.9583 0.8398 0.205 Uiso 1 1 calc R . .
H24C H 1.0012 0.9516 0.8999 0.205 Uiso 1 1 calc R . .
C22 C 1.0505(13) 0.5890(16) 0.8328(14) 0.180(10) Uani 1 1 d . . .
H22A H 1.0399 0.4991 0.8268 0.270 Uiso 1 1 calc R . .
H22B H 1.0647 0.6222 0.8903 0.270 Uiso 1 1 calc R . .
H22C H 1.1242 0.6282 0.8053 0.270 Uiso 1 1 calc R . .
C26 C 0.7820(15) 0.6744(19) 0.6737(19) 0.224(14) Uani 1 1 d . . .
H26A H 0.7488 0.6898 0.6210 0.336 Uiso 1 1 calc R . .
H26B H 0.7239 0.6879 0.7142 0.336 Uiso 1 1 calc R . .
H26C H 0.7888 0.5886 0.6701 0.336 Uiso 1 1 calc R . .
C23 C 0.8881(18) 0.795(2) 0.8580(12) 0.202(12) Uani 1 1 d . . .
H23A H 0.7940 0.7620 0.8523 0.242 Uiso 1 1 calc R . .
H23B H 0.9203 0.7588 0.9039 0.242 Uiso 1 1 calc R . .
C21 C 0.9464(17) 0.613(2) 0.8003(18) 0.250(17) Uani 1 1 d . . .
H21A H 0.8772 0.5783 0.8337 0.300 Uiso 1 1 calc R . .
H21B H 0.9255 0.5614 0.7468 0.300 Uiso 1 1 calc R . .
C25 C 0.8950(19) 0.750(3) 0.6947(19) 0.255(17) Uani 1 1 d . . .
H25A H 0.8928 0.8367 0.6887 0.306 Uiso 1 1 calc R . .
H25B H 0.9585 0.7276 0.6603 0.306 Uiso 1 1 calc R . .
O5A O 0.2528(9) -0.0433(11) -0.2479(7) 0.062(3) Uani 0.50 1 d P A 1
O5B O 0.1021(11) -0.1065(12) -0.2812(6) 0.071(3) Uani 0.50 1 d P B 2
N4 N 0.0839(7) 0.2424(7) 0.7218(3) 0.0617(16) Uani 1 1 d . . .
C17 C 0.0413(6) 0.1457(7) 0.6629(3) 0.0459(14) Uani 1 1 d . . .
H17 H -0.0215 0.0762 0.6750 0.055 Uiso 1 1 calc R . .
C20 C 0.1721(6) 0.2393(6) 0.5708(4) 0.0454(14) Uani 1 1 d . . .
H20 H 0.2022 0.2386 0.5187 0.054 Uiso 1 1 calc R . .
C18 C 0.1755(7) 0.3394(8) 0.7041(4) 0.0582(18) Uani 1 1 d . . .
H18 H 0.2090 0.4080 0.7449 0.070 Uiso 1 1 calc R . .
C19 C 0.2225(7) 0.3430(7) 0.6294(4) 0.0524(16) Uani 1 1 d . . .
H19 H 0.2860 0.4125 0.6180 0.063 Uiso 1 1 calc R . .
N2 N 0.8627(6) 0.2151(7) -0.0389(4) 0.0652(17) Uani 1 1 d . . .
C9 C 0.7376(7) 0.1794(8) -0.1677(5) 0.0587(18) Uani 1 1 d . . .
H9 H 0.7315 0.1889 -0.2234 0.070 Uiso 1 1 calc R . .
C7 C 0.7589(7) 0.1522(8) -0.0087(4) 0.0584(18) Uani 1 1 d . . .
H7 H 0.7661 0.1438 0.0471 0.070 Uiso 1 1 calc R . .
C8 C 0.8512(8) 0.2291(9) -0.1188(5) 0.068(2) Uani 1 1 d . . .
H8 H 0.9233 0.2743 -0.1418 0.082 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'
Br Br -0.2901 2.4595 '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 Co2 O4 180.00(13) 2_556 .
O4 Co2 O3 92.87(17) 2_556 .
O4 Co2 O3 87.13(17) . .
O4 Co2 O3 87.13(17) 2_556 2_556
O4 Co2 O3 92.87(17) . 2_556
O3 Co2 O3 180.0(2) . 2_556
O4 Co2 N3 90.31(19) 2_556 .
O4 Co2 N3 89.69(19) . .
O3 Co2 N3 93.69(19) . .
O3 Co2 N3 86.31(19) 2_556 .
O4 Co2 N3 89.69(19) 2_556 2_556
O4 Co2 N3 90.31(19) . 2_556
O3 Co2 N3 86.31(19) . 2_556
O3 Co2 N3 93.69(19) 2_556 2_556
N3 Co2 N3 180.000(1) . 2_556
O1 Co1 O1 180.0(3) 2_655 .
O1 Co1 O2 87.46(17) 2_655 2_655
O1 Co1 O2 92.54(17) . 2_655
O1 Co1 O2 92.54(17) 2_655 .
O1 Co1 O2 87.46(17) . .
O2 Co1 O2 180.0(3) 2_655 .
O1 Co1 N1 90.16(19) 2_655 2_655
O1 Co1 N1 89.84(19) . 2_655
O2 Co1 N1 89.7(2) 2_655 2_655
O2 Co1 N1 90.3(2) . 2_655
O1 Co1 N1 89.84(19) 2_655 .
O1 Co1 N1 90.16(19) . .
O2 Co1 N1 90.3(2) 2_655 .
O2 Co1 N1 89.7(2) . .
N1 Co1 N1 180.0(5) 2_655 .
C1 O1 Co1 109.5(3) . .
C4 C5 C6 118.8(5) . .
C4 C5 Br3 121.6(5) . .
C6 C5 Br3 119.6(4) . .
O3 C11 C16 124.4(6) . .
O3 C11 C12 116.8(5) . .
C16 C11 C12 118.8(5) . .
C12 O4 Co2 108.9(4) . .
C5 C4 C3 120.8(6) . .
C5 C4 Br2 120.2(5) . .
C3 C4 Br2 119.0(5) . .
C11 O3 Co2 108.1(3) . .
C1 C6 C5 120.9(5) . .
C1 C6 Br4 117.0(5) . .
C5 C6 Br4 122.0(4) . .
C12 C13 C14 119.0(6) . .
C12 C13 Br5 118.6(5) . .
C14 C13 Br5 122.5(4) . .
N1 C10 C9 120.9(6) . .
C10 N1 C7 116.7(6) . .
C10 N1 Co1 122.8(4) . .
C7 N1 Co1 120.4(5) . .
C2 O2 Co1 108.9(3) . .
C11 C16 C15 121.5(6) . .
C11 C16 Br8 117.1(5) . .
C15 C16 Br8 121.3(5) . .
C4 C3 C2 121.4(5) . .
C4 C3 Br1 122.8(5) . .
C2 C3 Br1 115.8(4) . .
O2 C2 C3 124.1(5) . .
O2 C2 C1 117.6(5) . .
C3 C2 C1 118.3(5) . .
C20 N3 C17 117.1(5) . .
C20 N3 Co2 120.3(4) . .
C17 N3 Co2 122.4(4) . .
O4 C12 C13 122.5(6) . .
O4 C12 C11 117.0(5) . .
C13 C12 C11 120.6(5) . .
C14 C15 C16 118.9(6) . .
C14 C15 Br7 121.1(5) . .
C16 C15 Br7 119.9(5) . .
O1 C1 C6 124.3(5) . .
O1 C1 C2 116.1(5) . .
C6 C1 C2 119.5(5) . .
C15 C14 C13 121.2(6) . .
C15 C14 Br6 120.3(5) . .
C13 C14 Br6 118.5(5) . .
C23 N5 C21 109.4(16) . .
C23 N5 C25 127.7(16) . .
C21 N5 C25 113.8(17) . .
C24 C23 N5 126.9(17) . .
C22 C21 N5 125.7(18) . .
C26 C25 N5 107(2) . .
C17 N4 C18 116.7(6) . .
N4 C17 N3 125.1(6) . .
N3 C20 C19 121.2(6) . .
N4 C18 C19 122.8(6) . .
C18 C19 C20 117.1(7) . .
C7 N2 C8 117.1(7) . .
C8 C9 C10 117.7(7) . .
N2 C7 N1 125.4(7) . .
N2 C8 C9 122.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br4 C6 1.883(6) .
Br3 C5 1.895(6) .
Co2 O4 1.890(4) 2_556
Co2 O4 1.890(4) .
Co2 O3 1.905(4) .
Co2 O3 1.905(4) 2_556
Co2 N3 1.962(5) .
Co2 N3 1.962(5) 2_556
Br5 C13 1.877(7) .
Br1 C3 1.891(6) .
Co1 O1 1.890(4) 2_655
Co1 O1 1.890(4) .
Co1 O2 1.899(4) 2_655
Co1 O2 1.899(4) .
Co1 N1 1.928(5) 2_655
Co1 N1 1.928(5) .
Br2 C4 1.903(6) .
Br8 C16 1.890(7) .
O1 C1 1.323(7) .
C5 C4 1.379(9) .
C5 C6 1.418(9) .
C11 O3 1.338(7) .
C11 C16 1.395(8) .
C11 C12 1.403(9) .
O4 C12 1.338(7) .
C4 C3 1.386(9) .
C6 C1 1.385(8) .
C13 C12 1.396(8) .
C13 C14 1.415(9) .
C10 N1 1.336(8) .
C10 C9 1.383(10) .
N1 C7 1.356(8) .
O2 C2 1.312(7) .
C16 C15 1.400(9) .
C3 C2 1.398(8) .
C2 C1 1.428(8) .
N3 C20 1.333(8) .
N3 C17 1.334(8) .
C15 C14 1.376(10) .
C15 Br7 1.887(6) .
Br6 C14 1.897(6) .
N5 C23 1.420(17) .
N5 C21 1.47(2) .
N5 C25 1.56(3) .
C24 C23 1.31(2) .
C22 C21 1.30(2) .
C26 C25 1.28(3) .
N4 C17 1.320(9) .
N4 C18 1.325(10) .
C20 C19 1.376(9) .
C18 C19 1.354(10) .
N2 C7 1.306(10) .
N2 C8 1.337(11) .
C9 C8 1.359(12) .
