#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006804.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_7006804
loop_
_publ_author_name
'Shakya, Rajendra'
'Imbert, Camille'
'Hratchian, Hrant P.'
'Lanznaster, Mauricio'
'Heeg, Mary Jane'
'McGarvey, Bruce R.'
'Allard, Marco'
'Schlegel, H. Bernhard'
'Verani, Claudio N.'
_publ_section_title
;
 Structural, spectroscopic, and electrochemical behavior of
 trans-phenolato cobalt(III) complexes of asymmetric NN'O ligands as
 archetypes for metallomesogens.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2517
_journal_page_last               2525
_journal_paper_doi               10.1039/b514190g
_journal_year                    2006
_chemical_formula_sum            'C28 H32 Cl Co N4 O9'
_chemical_formula_weight         662.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.448(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8170(8)
_cell_length_b                   14.8833(9)
_cell_length_c                   17.2517(12)
_cell_measurement_reflns_used    8817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.5
_cell_volume                     2878.2(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 kappa'
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            79107
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.8957
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0393
_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/[\\s²(Fo²)+(0.0388P)²+1.8481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                4779
_reflns_number_total             7147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514190g.txt
_cod_data_source_block           omec
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7006804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 0.5000 0.01039(10) Uani 1 2 d S . .
N1 N -0.12680(15) 0.41175(12) 0.45949(11) 0.0122(4) Uani 1 1 d . . .
N2 N -0.00364(17) 0.50741(13) 0.38586(11) 0.0127(4) Uani 1 1 d . . .
O1 O -0.11745(13) 0.59235(10) 0.48933(9) 0.0134(3) Uani 1 1 d . . .
C1 C -0.19736(19) 0.37675(15) 0.49964(14) 0.0150(5) Uani 1 1 d . . .
C2 C -0.2844(2) 0.31384(17) 0.46481(16) 0.0200(5) Uani 1 1 d . . .
C3 C -0.3028(2) 0.28711(17) 0.38521(15) 0.0203(5) Uani 1 1 d . . .
C4 C -0.2316(2) 0.32390(16) 0.34308(15) 0.0186(5) Uani 1 1 d . . .
C5 C -0.1438(2) 0.38522(14) 0.38177(13) 0.0139(5) Uani 1 1 d . . .
C6 C -0.0608(2) 0.42530(16) 0.34160(14) 0.0147(5) Uani 1 1 d . . .
C7 C -0.0603(2) 0.59113(16) 0.34340(15) 0.0159(5) Uani 1 1 d . . .
C8 C -0.1871(2) 0.59793(15) 0.34307(14) 0.0147(5) Uani 1 1 d . . .
C9 C -0.2820(2) 0.60333(15) 0.27023(15) 0.0186(5) Uani 1 1 d . . .
C10 C -0.3973(2) 0.61009(16) 0.27218(15) 0.0217(5) Uani 1 1 d . . .
C11 C -0.4201(2) 0.61141(16) 0.34597(16) 0.0203(5) Uani 1 1 d . . .
C12 C -0.3270(2) 0.60540(15) 0.41898(14) 0.0162(5) Uani 1 1 d . . .
C13 C -0.20781(19) 0.59814(14) 0.41851(14) 0.0135(5) Uani 1 1 d . . .
O2 O -0.34168(14) 0.60751(12) 0.49517(10) 0.0221(4) Uani 1 1 d . . .
C14 C -0.4582(3) 0.6312(2) 0.4979(2) 0.0315(7) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 0.5000 0.00899(9) Uani 1 2 d S . .
N3 N 0.08443(15) 0.06450(12) 0.43695(10) 0.0110(4) Uani 1 1 d . . .
N4 N 0.00331(16) 0.11573(12) 0.55381(11) 0.0116(4) Uani 1 1 d . . .
O3 O 0.14948(12) -0.03984(10) 0.57353(9) 0.0122(3) Uani 1 1 d . . .
C15 C 0.14840(19) 0.02959(16) 0.39173(14) 0.0145(5) Uani 1 1 d . . .
C16 C 0.2121(2) 0.08282(17) 0.35468(15) 0.0182(5) Uani 1 1 d . . .
C17 C 0.2148(2) 0.17495(17) 0.36655(15) 0.0190(5) Uani 1 1 d . . .
C18 C 0.1513(2) 0.21147(17) 0.41379(14) 0.0163(5) Uani 1 1 d . . .
C19 C 0.08553(19) 0.15487(15) 0.44681(13) 0.0133(5) Uani 1 1 d . . .
C20 C 0.0096(2) 0.18745(15) 0.49554(15) 0.0138(4) Uani 1 1 d . . .
C21 C 0.10006(19) 0.12391(16) 0.63409(14) 0.0131(5) Uani 1 1 d . . .
C22 C 0.22101(18) 0.10496(15) 0.62597(13) 0.0124(4) Uani 1 1 d . . .
C23 C 0.31260(19) 0.16873(16) 0.64614(13) 0.0137(5) Uani 1 1 d . . .
C24 C 0.4252(2) 0.14612(16) 0.64415(14) 0.0158(5) Uani 1 1 d . . .
C25 C 0.4463(2) 0.05977(16) 0.62055(14) 0.0157(5) Uani 1 1 d . . .
C26 C 0.35450(19) -0.00251(15) 0.59569(13) 0.0142(4) Uani 1 1 d . . .
C27 C 0.23846(19) 0.01959(14) 0.59761(13) 0.0123(5) Uani 1 1 d . . .
O4 O 0.36509(14) -0.08732(10) 0.56719(10) 0.0200(4) Uani 1 1 d . . .
C28 C 0.4833(2) -0.11470(19) 0.5727(2) 0.0252(6) Uani 1 1 d . . .
Cl3 Cl -0.20043(5) 0.21420(4) 0.69414(4) 0.02470(14) Uani 1 1 d . . .
O5 O -0.14951(17) 0.20421(13) 0.62885(12) 0.0323(5) Uani 1 1 d . . .
O6 O -0.10983(19) 0.24154(18) 0.76683(14) 0.0601(8) Uani 1 1 d . . .
O7 O -0.29428(18) 0.27879(15) 0.67118(13) 0.0438(6) Uani 1 1 d . . .
O8 O -0.2480(2) 0.12835(15) 0.70855(14) 0.0494(6) Uani 1 1 d . . .
O9 O 0.21436(19) 0.46600(16) 0.35245(15) 0.0367(5) Uani 1 1 d . . .
H1N2 H 0.067(2) 0.5070(16) 0.3871(15) 0.014(6) Uiso 1 1 d . . .
H1 H -0.189(2) 0.3978(16) 0.5541(16) 0.017(6) Uiso 1 1 d . . .
H2 H -0.328(2) 0.2905(18) 0.4977(16) 0.023(7) Uiso 1 1 d . . .
H3 H -0.360(2) 0.2434(17) 0.3587(16) 0.023(7) Uiso 1 1 d . . .
H4 H -0.241(2) 0.3087(17) 0.2891(16) 0.020(7) Uiso 1 1 d . . .
H6A H 0.002(2) 0.3830(16) 0.3451(14) 0.014(6) Uiso 1 1 d . . .
H6B H -0.100(2) 0.4390(16) 0.2858(15) 0.015(6) Uiso 1 1 d . . .
H7A H -0.055(2) 0.5919(16) 0.2897(16) 0.019(7) Uiso 1 1 d . . .
H7B H -0.012(2) 0.6397(16) 0.3748(14) 0.013(6) Uiso 1 1 d . . .
H9 H -0.264(2) 0.6020(17) 0.2226(16) 0.018(7) Uiso 1 1 d . . .
H10 H -0.460(2) 0.6129(17) 0.2226(16) 0.024(7) Uiso 1 1 d . . .
H11 H -0.497(2) 0.6165(17) 0.3476(15) 0.020(7) Uiso 1 1 d . . .
H14A H -0.513(3) 0.582(2) 0.4715(18) 0.034(8) Uiso 1 1 d . . .
H14B H -0.481(3) 0.689(2) 0.4693(18) 0.037(8) Uiso 1 1 d . . .
H14C H -0.453(3) 0.6327(19) 0.5547(19) 0.034(8) Uiso 1 1 d . . .
H1N4 H -0.061(2) 0.1220(16) 0.5633(15) 0.016(7) Uiso 1 1 d . . .
H15 H 0.149(2) -0.0348(19) 0.3861(16) 0.028(7) Uiso 1 1 d . . .
H16 H 0.249(2) 0.0603(16) 0.3219(15) 0.013(6) Uiso 1 1 d . . .
H17 H 0.260(2) 0.2158(18) 0.3429(16) 0.027(7) Uiso 1 1 d . . .
H18 H 0.151(2) 0.2713(18) 0.4256(16) 0.021(7) Uiso 1 1 d . . .
H20A H 0.040(2) 0.2423(16) 0.5234(14) 0.009(6) Uiso 1 1 d . . .
H20B H -0.071(2) 0.1979(16) 0.4590(15) 0.015(6) Uiso 1 1 d . . .
H21A H 0.0838(19) 0.0794(15) 0.6730(14) 0.008(6) Uiso 1 1 d . . .
H21B H 0.099(2) 0.1832(17) 0.6568(14) 0.014(6) Uiso 1 1 d . . .
H23 H 0.295(2) 0.2247(17) 0.6636(15) 0.015(6) Uiso 1 1 d . . .
H24 H 0.486(2) 0.1898(18) 0.6592(16) 0.025(7) Uiso 1 1 d . . .
H25 H 0.522(2) 0.0434(17) 0.6192(15) 0.023(7) Uiso 1 1 d . . .
H28A H 0.523(2) -0.0749(18) 0.5422(16) 0.026(7) Uiso 1 1 d . . .
H28B H 0.474(2) -0.173(2) 0.5496(17) 0.036(8) Uiso 1 1 d . . .
H28C H 0.536(3) -0.1124(18) 0.6313(18) 0.031(8) Uiso 1 1 d . . .
H109 H 0.224(3) 0.438(3) 0.315(2) 0.057(12) Uiso 1 1 d . . .
H110 H 0.251(3) 0.437(3) 0.400(3) 0.071(13) Uiso 1 1 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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Co1 O1 180.0 3_566 . ?
O1 Co1 N1 90.13(7) 3_566 . ?
O1 Co1 N1 89.87(7) . . ?
O1 Co1 N1 89.87(7) 3_566 3_566 ?
O1 Co1 N1 90.13(7) . 3_566 ?
N1 Co1 N1 180.00(8) . 3_566 ?
O1 Co1 N2 94.48(7) 3_566 3_566 ?
O1 Co1 N2 85.52(7) . 3_566 ?
N1 Co1 N2 95.30(8) . 3_566 ?
N1 Co1 N2 84.70(8) 3_566 3_566 ?
O1 Co1 N2 85.52(7) 3_566 . ?
O1 Co1 N2 94.48(7) . . ?
N1 Co1 N2 84.70(8) . . ?
N1 Co1 N2 95.30(8) 3_566 . ?
N2 Co1 N2 180.0 3_566 . ?
C1 N1 C5 118.42(19) . . ?
C1 N1 Co1 127.41(15) . . ?
C5 N1 Co1 114.16(15) . . ?
C6 N2 C7 111.98(17) . . ?
C6 N2 Co1 109.40(14) . . ?
C7 N2 Co1 113.83(14) . . ?
C13 O1 Co1 118.30(13) . . ?
N1 C1 C2 122.4(2) . . ?
C3 C2 C1 119.3(2) . . ?
C2 C3 C4 118.5(2) . . ?
C5 C4 C3 119.6(2) . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C6 115.51(19) . . ?
C4 C5 C6 122.8(2) . . ?
N2 C6 C5 110.41(18) . . ?
N2 C7 C8 110.52(19) . . ?
C9 C8 C13 120.6(2) . . ?
C9 C8 C7 121.6(2) . . ?
C13 C8 C7 117.7(2) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C11 120.4(2) . . ?
C10 C11 C12 120.3(2) . . ?
O2 C12 C11 124.1(2) . . ?
O2 C12 C13 115.65(19) . . ?
C11 C12 C13 120.3(2) . . ?
O1 C13 C8 121.5(2) . . ?
O1 C13 C12 120.3(2) . . ?
C8 C13 C12 118.3(2) . . ?
C12 O2 C14 116.6(2) . . ?
O3 Co2 O3 180.0 . 3_556 ?
O3 Co2 N3 90.32(7) . 3_556 ?
O3 Co2 N3 89.68(7) 3_556 3_556 ?
O3 Co2 N3 89.68(7) . . ?
O3 Co2 N3 90.32(7) 3_556 . ?
N3 Co2 N3 180.0 3_556 . ?
O3 Co2 N4 85.25(7) . 3_556 ?
O3 Co2 N4 94.75(7) 3_556 3_556 ?
N3 Co2 N4 83.90(8) 3_556 3_556 ?
N3 Co2 N4 96.10(8) . 3_556 ?
O3 Co2 N4 94.75(7) . . ?
O3 Co2 N4 85.25(7) 3_556 . ?
N3 Co2 N4 96.10(8) 3_556 . ?
N3 Co2 N4 83.90(8) . . ?
N4 Co2 N4 180.0 3_556 . ?
C15 N3 C19 118.00(19) . . ?
C15 N3 Co2 127.80(16) . . ?
C19 N3 Co2 113.94(15) . . ?
C20 N4 C21 112.39(18) . . ?
C20 N4 Co2 108.08(14) . . ?
C21 N4 Co2 114.00(14) . . ?
C27 O3 Co2 118.14(13) . . ?
N3 C15 C16 122.2(2) . . ?
C15 C16 C17 119.3(2) . . ?
C18 C17 C16 119.0(2) . . ?
C17 C18 C19 118.9(2) . . ?
N3 C19 C18 122.4(2) . . ?
N3 C19 C20 114.20(19) . . ?
C18 C19 C20 123.4(2) . . ?
N4 C20 C19 108.42(18) . . ?
N4 C21 C22 111.62(18) . . ?
C23 C22 C27 121.0(2) . . ?
C23 C22 C21 122.2(2) . . ?
C27 C22 C21 116.84(19) . . ?
C24 C23 C22 120.2(2) . . ?
C23 C24 C25 119.6(2) . . ?
C26 C25 C24 120.7(2) . . ?
O4 C26 C25 125.0(2) . . ?
O4 C26 C27 114.75(19) . . ?
C25 C26 C27 120.3(2) . . ?
O3 C27 C22 121.40(19) . . ?
O3 C27 C26 120.67(19) . . ?
C22 C27 C26 117.9(2) . . ?
C26 O4 C28 115.83(18) . . ?
O7 Cl3 O6 110.70(14) . . ?
O7 Cl3 O5 109.42(12) . . ?
O6 Cl3 O5 109.47(13) . . ?
O7 Cl3 O8 109.43(14) . . ?
O6 Cl3 O8 108.95(16) . . ?
O5 Cl3 O8 108.85(13) . . ?
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
Co1 O1 1.9204(15) 3_566 ?
Co1 O1 1.9204(15) . ?
Co1 N1 1.9484(18) . ?
Co1 N1 1.9484(18) 3_566 ?
Co1 N2 1.9590(18) 3_566 ?
Co1 N2 1.9590(18) . ?
N1 C1 1.346(3) . ?
N1 C5 1.350(3) . ?
N2 C6 1.485(3) . ?
N2 C7 1.492(3) . ?
O1 C13 1.347(2) . ?
C1 C2 1.380(3) . ?
C2 C3 1.379(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.384(3) . ?
C5 C6 1.493(3) . ?
C7 C8 1.500(3) . ?
C8 C9 1.397(3) . ?
C8 C13 1.399(3) . ?
C9 C10 1.377(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.389(3) . ?
C12 O2 1.380(3) . ?
C12 C13 1.415(3) . ?
O2 C14 1.436(3) . ?
Co2 O3 1.9138(14) . ?
Co2 O3 1.9138(14) 3_556 ?
Co2 N3 1.9460(18) 3_556 ?
Co2 N3 1.9460(18) . ?
Co2 N4 1.9511(18) 3_556 ?
Co2 N4 1.9511(18) . ?
N3 C15 1.350(3) . ?
N3 C19 1.355(3) . ?
N4 C20 1.484(3) . ?
N4 C21 1.496(3) . ?
O3 C27 1.336(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.385(4) . ?
C17 C18 1.382(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.491(3) . ?
C21 C22 1.506(3) . ?
C22 C23 1.398(3) . ?
C22 C27 1.400(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.388(3) . ?
C26 O4 1.375(3) . ?
C26 C27 1.421(3) . ?
O4 C28 1.429(3) . ?
Cl3 O7 1.426(2) . ?
Cl3 O6 1.426(2) . ?
Cl3 O5 1.4430(18) . ?
Cl3 O8 1.449(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152392
