#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:00:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179772 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006803.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_7006803
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            'C26 H26 Cl Co N4 O6'
_chemical_formula_weight         584.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.344(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2884(15)
_cell_length_b                   8.4867(7)
_cell_length_c                   15.4068(12)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.8
_cell_volume                     2503.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       'SMART CCD'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8898
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00027(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²\\l³/sin(2\\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0470
_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/[\\s²(Fo²)+(0.0364P)²+1.9475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                2302
_reflns_number_total             2953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514190g.txt
_cod_data_source_block           coca
_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      C2/c
_cod_database_code               7006803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.2500 0.2500 0.0000 0.03424(12) Uani 1 2 d S . .
N1 N 0.17899(7) 0.41209(18) -0.01183(10) 0.0386(3) Uani 1 1 d . . .
C1 C 0.11036(10) 0.4020(3) -0.05939(14) 0.0455(4) Uani 1 1 d . . .
C2 C 0.06415(11) 0.5208(3) -0.05891(16) 0.0561(6) Uani 1 1 d . . .
C3 C 0.08832(13) 0.6522(3) -0.00735(18) 0.0646(7) Uani 1 1 d . . .
C4 C 0.15827(13) 0.6630(3) 0.04326(17) 0.0567(6) Uani 1 1 d . . .
C5 C 0.20242(10) 0.5407(2) 0.03991(13) 0.0422(4) Uani 1 1 d . . .
C6 C 0.27844(11) 0.5373(2) 0.09401(16) 0.0462(5) Uani 1 1 d . . .
N2 N 0.30137(8) 0.37143(19) 0.11002(11) 0.0395(4) Uani 1 1 d . . .
C7 C 0.29536(10) 0.3077(3) 0.19754(14) 0.0446(4) Uani 1 1 d . . .
C8 C 0.22098(10) 0.2861(2) 0.19171(13) 0.0415(4) Uani 1 1 d . . .
C9 C 0.19221(12) 0.3620(3) 0.25048(15) 0.0513(5) Uani 1 1 d . . .
C10 C 0.12399(13) 0.3327(3) 0.24549(17) 0.0602(6) Uani 1 1 d . . .
C11 C 0.08480(12) 0.2253(3) 0.18302(17) 0.0576(6) Uani 1 1 d . . .
C12 C 0.11158(10) 0.1508(3) 0.12214(16) 0.0492(5) Uani 1 1 d . . .
C13 C 0.17992(9) 0.1825(2) 0.12436(13) 0.0396(4) Uani 1 1 d . . .
O1 O 0.20575(6) 0.11523(15) 0.06393(9) 0.0417(3) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.35298(12) 0.2500 0.0843(3) Uani 1 2 d S . .
O2 O 0.45368(8) 0.4495(2) 0.18027(15) 0.0892(6) Uani 1 1 d . . .
O3 O 0.54059(12) 0.2570(3) 0.2124(2) 0.1445(12) Uani 1 1 d . . .
H1N2 H 0.3414(12) 0.372(3) 0.1156(15) 0.053(6) Uiso 1 1 d . . .
H1 H 0.0949(10) 0.315(3) -0.0938(14) 0.044(6) Uiso 1 1 d . . .
H2 H 0.0188(12) 0.506(3) -0.0965(15) 0.058(6) Uiso 1 1 d . . .
H3 H 0.0593(15) 0.733(3) -0.0063(19) 0.084(9) Uiso 1 1 d . . .
H4 H 0.1760(13) 0.743(3) 0.0757(17) 0.063(7) Uiso 1 1 d . . .
H6A H 0.2864(11) 0.589(3) 0.1504(15) 0.049(6) Uiso 1 1 d . . .
H6B H 0.3024(11) 0.589(3) 0.0609(15) 0.056(6) Uiso 1 1 d . . .
H7A H 0.3178(11) 0.378(3) 0.2467(14) 0.050(6) Uiso 1 1 d . . .
H7B H 0.3210(10) 0.208(2) 0.2076(14) 0.041(5) Uiso 1 1 d . . .
H9 H 0.2198(12) 0.427(3) 0.2945(16) 0.058(7) Uiso 1 1 d . . .
H10 H 0.1077(13) 0.385(3) 0.2849(17) 0.070(7) Uiso 1 1 d . . .
H11 H 0.0387(14) 0.200(3) 0.1789(17) 0.071(7) Uiso 1 1 d . . .
H12 H 0.0866(11) 0.085(3) 0.0793(15) 0.050(6) 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 180.00(9) 7 . ?
O1 Co1 N1 90.66(6) 7 7 ?
O1 Co1 N1 89.34(6) . 7 ?
O1 Co1 N1 89.34(6) 7 . ?
O1 Co1 N1 90.66(6) . . ?
N1 Co1 N1 180.00(11) 7 . ?
O1 Co1 N2 85.72(6) 7 . ?
O1 Co1 N2 94.28(6) . . ?
N1 Co1 N2 97.16(7) 7 . ?
N1 Co1 N2 82.84(7) . . ?
O1 Co1 N2 94.28(6) 7 7 ?
O1 Co1 N2 85.72(6) . 7 ?
N1 Co1 N2 82.84(7) 7 7 ?
N1 Co1 N2 97.16(7) . 7 ?
N2 Co1 N2 180.00(13) . 7 ?
C5 N1 C1 118.35(17) . . ?
C5 N1 Co1 114.29(12) . . ?
C1 N1 Co1 127.14(14) . . ?
N1 C1 C2 122.3(2) . . ?
C3 C2 C1 119.2(2) . . ?
C2 C3 C4 119.3(2) . . ?
C3 C4 C5 119.2(2) . . ?
N1 C5 C4 121.73(19) . . ?
N1 C5 C6 114.42(16) . . ?
C4 C5 C6 123.83(19) . . ?
N2 C6 C5 108.80(15) . . ?
C6 N2 C7 112.33(17) . . ?
C6 N2 Co1 107.96(12) . . ?
C7 N2 Co1 114.24(12) . . ?
C8 C7 N2 111.90(15) . . ?
C9 C8 C13 119.87(19) . . ?
C9 C8 C7 122.62(19) . . ?
C13 C8 C7 117.50(17) . . ?
C10 C9 C8 120.7(2) . . ?
C11 C10 C9 119.7(2) . . ?
C10 C11 C12 120.9(2) . . ?
C11 C12 C13 120.2(2) . . ?
O1 C13 C12 120.88(18) . . ?
O1 C13 C8 120.54(16) . . ?
C12 C13 C8 118.57(19) . . ?
C13 O1 Co1 117.47(11) . . ?
O3 Cl2 O3 109.5(3) . 2_655 ?
O3 Cl2 O2 108.15(13) . 2_655 ?
O3 Cl2 O2 110.50(17) 2_655 2_655 ?
O3 Cl2 O2 110.50(17) . . ?
O3 Cl2 O2 108.15(13) 2_655 . ?
O2 Cl2 O2 109.99(17) 2_655 . ?
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 1.9158(12) 7 ?
Co1 O1 1.9158(12) . ?
Co1 N1 1.9563(15) 7 ?
Co1 N1 1.9563(15) . ?
Co1 N2 1.9624(15) . ?
Co1 N2 1.9624(15) 7 ?
N1 C5 1.342(2) . ?
N1 C1 1.344(2) . ?
C1 C2 1.379(3) . ?
C2 C3 1.362(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.383(3) . ?
C5 C6 1.491(3) . ?
C6 N2 1.477(3) . ?
N2 C7 1.495(3) . ?
C7 C8 1.493(3) . ?
C8 C9 1.387(3) . ?
C8 C13 1.404(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.372(4) . ?
C11 C12 1.383(3) . ?
C12 C13 1.402(3) . ?
C13 O1 1.338(2) . ?
Cl2 O3 1.412(3) . ?
Cl2 O3 1.412(3) 2_655 ?
Cl2 O2 1.4281(18) 2_655 ?
Cl2 O2 1.4281(18) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 N1 C5 -70.15(13) 7 . . . ?
O1 Co1 N1 C5 109.85(13) . . . . ?
N1 Co1 N1 C5 160(13) 7 . . . ?
N2 Co1 N1 C5 15.62(13) . . . . ?
N2 Co1 N1 C5 -164.38(13) 7 . . . ?
O1 Co1 N1 C1 115.41(16) 7 . . . ?
O1 Co1 N1 C1 -64.59(16) . . . . ?
N1 Co1 N1 C1 -14(13) 7 . . . ?
N2 Co1 N1 C1 -158.83(17) . . . . ?
N2 Co1 N1 C1 21.17(17) 7 . . . ?
C5 N1 C1 C2 2.1(3) . . . . ?
Co1 N1 C1 C2 176.33(15) . . . . ?
N1 C1 C2 C3 -1.2(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C1 N1 C5 C4 -1.7(3) . . . . ?
Co1 N1 C5 C4 -176.67(16) . . . . ?
C1 N1 C5 C6 176.82(18) . . . . ?
Co1 N1 C5 C6 1.8(2) . . . . ?
C3 C4 C5 N1 0.4(3) . . . . ?
C3 C4 C5 C6 -178.0(2) . . . . ?
N1 C5 C6 N2 -25.4(2) . . . . ?
C4 C5 C6 N2 153.1(2) . . . . ?
C5 C6 N2 C7 -90.69(19) . . . . ?
C5 C6 N2 Co1 36.2(2) . . . . ?
O1 Co1 N2 C6 61.25(13) 7 . . . ?
O1 Co1 N2 C6 -118.75(13) . . . . ?
N1 Co1 N2 C6 151.38(13) 7 . . . ?
N1 Co1 N2 C6 -28.62(13) . . . . ?
N2 Co1 N2 C6 -69(68) 7 . . . ?
O1 Co1 N2 C7 -173.03(14) 7 . . . ?
O1 Co1 N2 C7 6.97(14) . . . . ?
N1 Co1 N2 C7 -82.90(14) 7 . . . ?
N1 Co1 N2 C7 97.10(14) . . . . ?
N2 Co1 N2 C7 57(68) 7 . . . ?
C6 N2 C7 C8 70.2(2) . . . . ?
Co1 N2 C7 C8 -53.2(2) . . . . ?
N2 C7 C8 C9 -120.6(2) . . . . ?
N2 C7 C8 C13 60.4(2) . . . . ?
C13 C8 C9 C10 2.1(3) . . . . ?
C7 C8 C9 C10 -176.9(2) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C9 C10 C11 C12 -2.8(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 O1 -177.77(18) . . . . ?
C11 C12 C13 C8 2.5(3) . . . . ?
C9 C8 C13 O1 176.28(17) . . . . ?
C7 C8 C13 O1 -4.7(3) . . . . ?
C9 C8 C13 C12 -3.9(3) . . . . ?
C7 C8 C13 C12 175.11(18) . . . . ?
C12 C13 O1 Co1 130.40(16) . . . . ?
C8 C13 O1 Co1 -49.8(2) . . . . ?
O1 Co1 O1 C13 -50(100) 7 . . . ?
N1 Co1 O1 C13 140.70(12) 7 . . . ?
N1 Co1 O1 C13 -39.30(12) . . . . ?
N2 Co1 O1 C13 43.56(13) . . . . ?
N2 Co1 O1 C13 -136.44(13) 7 . . . ?
