#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202442.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202442
loop_
_publ_author_name
'You, Zhong-Lu'
'Qu, Yang'
'Liu, Wei-Sheng'
'Tan, Min-Yu'
'Zhu, Hai-Liang'
_publ_section_title
;trans-Bis{2-[3-(cyclohexylamino)propyliminomethyl]phenolato-κ³O,N,N'}cobalt(III)
 perchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1038
_journal_page_last               m1040
_journal_paper_doi               10.1107/S1600536803023092
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (C16 H23 N2 O)2] Cl O4'
_chemical_formula_moiety         'C32 H46 Co N4 O2 1+, Cl O4 1-'
_chemical_formula_sum            'C32 H46 Cl Co N4 O6'
_chemical_formula_weight         677.11
_chemical_name_systematic
;
 Trans-bis{2-[(3-cyclohexylaminopropylimino)methyl]}cobalt(III) chlorate
;
_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                96.143(10)
_cell_angle_beta                 94.232(9)
_cell_angle_gamma                103.217(9)
_cell_formula_units_Z            1
_cell_length_a                   8.547(5)
_cell_length_b                   9.431(6)
_cell_length_c                   10.222(6)
_cell_measurement_reflns_used    822
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.113
_cell_measurement_theta_min      2.461
_cell_volume                     793.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4017
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.8656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0658
_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)+(0.0674P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                1653
_reflns_number_total             2732
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6284.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202442
_cod_database_fobs_code          2202442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 1.0000 1.0000 0.0000 0.0385(3) Uani d S 1 . . Co
Cl1 1.0000 0.5000 0.5000 0.0832(7) Uani d SD 1 . . Cl
N1 1.0069(4) 0.8041(4) -0.0741(3) 0.0410(9) Uani d . 1 . . N
N2 0.9874(4) 0.9328(4) 0.1815(3) 0.0403(9) Uani d . 1 . . N
H2 1.0346 1.0178 0.2349 0.048 Uiso calc R 1 . . H
O1 0.7746(3) 0.9567(3) -0.0367(3) 0.0400(7) Uani d . 1 . . O
O2 1.1381(11) 0.5758(10) 0.4375(9) 0.110(3) Uiso d PD 0.50 . . O
O3 0.8632(15) 0.5495(19) 0.4658(16) 0.215(7) Uiso d PD 0.50 . . O
O4 1.0488(13) 0.4996(11) 0.6319(9) 0.122(3) Uiso d PD 0.50 . . O
O5 0.9773(14) 0.3416(11) 0.4360(10) 0.138(4) Uiso d PD 0.50 . . O
C1 0.8975(5) 0.7203(5) -0.1588(4) 0.0429(11) Uani d . 1 . . C
H1 0.9196 0.6339 -0.1969 0.051 Uiso calc R 1 . . H
C2 0.7440(5) 0.7475(5) -0.2003(4) 0.0395(11) Uani d . 1 . . C
C3 0.6405(6) 0.6461(5) -0.2984(4) 0.0543(13) Uani d . 1 . . C
H3 0.6790 0.5726 -0.3441 0.065 Uiso calc R 1 . . H
C4 0.4850(6) 0.6539(6) -0.3272(5) 0.0537(13) Uani d . 1 . . C
H4 0.4175 0.5863 -0.3922 0.064 Uiso calc R 1 . . H
C5 0.4287(6) 0.7625(5) -0.2595(5) 0.0521(13) Uani d . 1 . . C
H5 0.3223 0.7677 -0.2790 0.063 Uiso calc R 1 . . H
C6 0.5262(5) 0.8633(5) -0.1638(4) 0.0457(12) Uani d . 1 . . C
H6 0.4852 0.9358 -0.1192 0.055 Uiso calc R 1 . . H
C7 0.6869(5) 0.8585(5) -0.1322(4) 0.0384(11) Uani d . 1 . . C
C8 1.1320(6) 0.7389(5) -0.0170(5) 0.0492(12) Uani d . 1 . . C
H8A 1.2369 0.8071 -0.0110 0.059 Uiso calc R 1 . . H
H8B 1.1356 0.6498 -0.0724 0.059 Uiso calc R 1 . . H
C9 1.0909(6) 0.7040(5) 0.1203(5) 0.0553(13) Uani d . 1 . . C
H9A 0.9842 0.6385 0.1120 0.066 Uiso calc R 1 . . H
H9B 1.1670 0.6518 0.1549 0.066 Uiso calc R 1 . . H
C10 1.0934(6) 0.8353(5) 0.2193(5) 0.0529(13) Uani d . 1 . . C
H10A 1.0627 0.8003 0.3017 0.063 Uiso calc R 1 . . H
H10B 1.2037 0.8940 0.2361 0.063 Uiso calc R 1 . . H
C11 0.8212(5) 0.8976(5) 0.2272(4) 0.0453(12) Uani d . 1 . . C
H11 0.7620 0.9632 0.1885 0.054 Uiso calc R 1 . . H
C12 0.7255(6) 0.7406(5) 0.1780(4) 0.0503(13) Uani d . 1 . . C
H12A 0.7275 0.7201 0.0832 0.060 Uiso calc R 1 . . H
H12B 0.7734 0.6712 0.2204 0.060 Uiso calc R 1 . . H
C13 0.5524(6) 0.7248(6) 0.2110(5) 0.0615(15) Uani d . 1 . . C
H13A 0.5042 0.7925 0.1662 0.074 Uiso calc R 1 . . H
H13B 0.4901 0.6259 0.1798 0.074 Uiso calc R 1 . . H
C14 0.5469(6) 0.7565(7) 0.3587(5) 0.0689(16) Uani d . 1 . . C
H14A 0.5842 0.6820 0.4022 0.083 Uiso calc R 1 . . H
H14B 0.4361 0.7512 0.3769 0.083 Uiso calc R 1 . . H
C15 0.6509(7) 0.9069(6) 0.4151(5) 0.0694(16) Uani d . 1 . . C
H15A 0.6031 0.9821 0.3829 0.083 Uiso calc R 1 . . H
H15B 0.6537 0.9183 0.5108 0.083 Uiso calc R 1 . . H
C16 0.8209(6) 0.9276(6) 0.3768(4) 0.0556(14) Uani d . 1 . . C
H16A 0.8740 0.8614 0.4191 0.067 Uiso calc R 1 . . H
H16B 0.8812 1.0274 0.4076 0.067 Uiso calc R 1 . . H
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Co1 O1 2_775 . 180.0
O1 Co1 N1 2_775 . 88.48(14)
O1 Co1 N1 . . 91.52(14)
O1 Co1 N1 2_775 2_775 91.52(14)
O1 Co1 N1 . 2_775 88.48(14)
N1 Co1 N1 . 2_775 180.0
O1 Co1 N2 2_775 . 86.94(13)
O1 Co1 N2 . . 93.06(13)
N1 Co1 N2 . . 89.66(15)
N1 Co1 N2 2_775 . 90.34(15)
O1 Co1 N2 2_775 2_775 93.06(13)
O1 Co1 N2 . 2_775 86.94(13)
N1 Co1 N2 . 2_775 90.34(15)
N1 Co1 N2 2_775 2_775 89.66(15)
N2 Co1 N2 . 2_775 180.0
O4 Cl1 O3 . . 119.5(7)
O4 Cl1 O2 . . 108.5(5)
O3 Cl1 O2 . . 110.9(7)
O4 Cl1 O5 . . 105.4(5)
O3 Cl1 O5 . . 109.4(8)
O2 Cl1 O5 . . 101.6(5)
C1 N1 C8 . . 117.1(4)
C1 N1 Co1 . . 124.1(3)
C8 N1 Co1 . . 118.2(3)
C10 N2 C11 . . 115.5(3)
C10 N2 Co1 . . 117.5(3)
C11 N2 Co1 . . 115.5(3)
C10 N2 H2 . . 101.4
C11 N2 H2 . . 101.4
Co1 N2 H2 . . 101.4
C7 O1 Co1 . . 126.3(3)
N1 C1 C2 . . 126.1(4)
N1 C1 H1 . . 117.0
C2 C1 H1 . . 117.0
C7 C2 C3 . . 119.6(4)
C7 C2 C1 . . 121.2(4)
C3 C2 C1 . . 118.5(4)
C4 C3 C2 . . 121.0(5)
C4 C3 H3 . . 119.5
C2 C3 H3 . . 119.5
C3 C4 C5 . . 119.3(4)
C3 C4 H4 . . 120.3
C5 C4 H4 . . 120.3
C6 C5 C4 . . 121.2(5)
C6 C5 H5 . . 119.4
C4 C5 H5 . . 119.4
C5 C6 C7 . . 120.8(5)
C5 C6 H6 . . 119.6
C7 C6 H6 . . 119.6
O1 C7 C2 . . 123.7(4)
O1 C7 C6 . . 118.2(4)
C2 C7 C6 . . 118.1(4)
N1 C8 C9 . . 108.2(4)
N1 C8 H8A . . 110.1
C9 C8 H8A . . 110.1
N1 C8 H8B . . 110.1
C9 C8 H8B . . 110.1
H8A C8 H8B . . 108.4
C10 C9 C8 . . 115.2(4)
C10 C9 H9A . . 108.5
C8 C9 H9A . . 108.5
C10 C9 H9B . . 108.5
C8 C9 H9B . . 108.5
H9A C9 H9B . . 107.5
N2 C10 C9 . . 116.5(4)
N2 C10 H10A . . 108.2
C9 C10 H10A . . 108.2
N2 C10 H10B . . 108.2
C9 C10 H10B . . 108.2
H10A C10 H10B . . 107.3
N2 C11 C16 . . 113.5(4)
N2 C11 C12 . . 113.2(4)
C16 C11 C12 . . 109.6(4)
N2 C11 H11 . . 106.7
C16 C11 H11 . . 106.7
C12 C11 H11 . . 106.7
C13 C12 C11 . . 108.7(4)
C13 C12 H12A . . 110.0
C11 C12 H12A . . 110.0
C13 C12 H12B . . 110.0
C11 C12 H12B . . 110.0
H12A C12 H12B . . 108.3
C14 C13 C12 . . 110.7(4)
C14 C13 H13A . . 109.5
C12 C13 H13A . . 109.5
C14 C13 H13B . . 109.5
C12 C13 H13B . . 109.5
H13A C13 H13B . . 108.1
C13 C14 C15 . . 112.0(4)
C13 C14 H14A . . 109.2
C15 C14 H14A . . 109.2
C13 C14 H14B . . 109.2
C15 C14 H14B . . 109.2
H14A C14 H14B . . 107.9
C16 C15 C14 . . 111.6(5)
C16 C15 H15A . . 109.3
C14 C15 H15A . . 109.3
C16 C15 H15B . . 109.3
C14 C15 H15B . . 109.3
H15A C15 H15B . . 108.0
C15 C16 C11 . . 111.0(4)
C15 C16 H16A . . 109.4
C11 C16 H16A . . 109.4
C15 C16 H16B . . 109.4
C11 C16 H16B . . 109.4
H16A C16 H16B . . 108.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_775 1.876(3) ?
Co1 O1 . 1.876(3) ?
Co1 N1 . 1.936(4) ?
Co1 N1 2_775 1.936(4) ?
Co1 N2 . 2.026(3) ?
Co1 N2 2_775 2.026(4) ?
Cl1 O4 . 1.383(9) ?
Cl1 O3 . 1.390(12) ?
Cl1 O2 . 1.462(8) ?
Cl1 O5 . 1.529(10) ?
N1 C1 . 1.283(5) ?
N1 C8 . 1.465(6) ?
N2 C10 . 1.490(6) ?
N2 C11 . 1.503(5) ?
N2 H2 . 0.910 ?
O1 C7 . 1.324(5) ?
C1 C2 . 1.436(6) ?
C1 H1 . 0.930 ?
C2 C7 . 1.395(6) ?
C2 C3 . 1.407(6) ?
C3 C4 . 1.360(7) ?
C3 H3 . 0.930 ?
C4 C5 . 1.372(7) ?
C4 H4 . 0.930 ?
C5 C6 . 1.369(6) ?
C5 H5 . 0.930 ?
C6 C7 . 1.400(6) ?
C6 H6 . 0.930 ?
C8 C9 . 1.522(6) ?
C8 H8A . 0.970 ?
C8 H8B . 0.970 ?
C9 C10 . 1.508(7) ?
C9 H9A . 0.970 ?
C9 H9B . 0.970 ?
C10 H10A . 0.970 ?
C10 H10B . 0.970 ?
C11 C16 . 1.525(6) ?
C11 C12 . 1.530(6) ?
C11 H11 . 0.980 ?
C12 C13 . 1.519(6) ?
C12 H12A . 0.970 ?
C12 H12B . 0.970 ?
C13 C14 . 1.514(7) ?
C13 H13A . 0.970 ?
C13 H13B . 0.970 ?
C14 C15 . 1.519(7) ?
C14 H14A . 0.970 ?
C14 H14B . 0.970 ?
C15 C16 . 1.508(7) ?
C15 H15A . 0.970 ?
C15 H15B . 0.970 ?
C16 H16A . 0.970 ?
C16 H16B . 0.970 ?
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_site_symmetry_1
_geom_torsion
O1 Co1 N1 C1 2_775 -156.9(3)
O1 Co1 N1 C1 . 23.1(3)
N2 Co1 N1 C1 . 116.2(4)
N2 Co1 N1 C1 2_775 -63.8(4)
O1 Co1 N1 C8 2_775 32.2(3)
O1 Co1 N1 C8 . -147.8(3)
N2 Co1 N1 C8 . -54.8(3)
N2 Co1 N1 C8 2_775 125.2(3)
O1 Co1 N2 C10 2_775 -46.4(3)
O1 Co1 N2 C10 . 133.6(3)
N1 Co1 N2 C10 . 42.1(3)
N1 Co1 N2 C10 2_775 -137.9(3)
O1 Co1 N2 C11 2_775 171.8(3)
O1 Co1 N2 C11 . -8.2(3)
N1 Co1 N2 C11 . -99.7(3)
N1 Co1 N2 C11 2_775 80.3(3)
N1 Co1 O1 C7 . -27.2(3)
N1 Co1 O1 C7 2_775 152.8(3)
N2 Co1 O1 C7 . -116.9(3)
N2 Co1 O1 C7 2_775 63.1(3)
C8 N1 C1 C2 . 162.6(4)
Co1 N1 C1 C2 . -8.5(6)
N1 C1 C2 C7 . -12.2(7)
N1 C1 C2 C3 . 177.6(4)
C7 C2 C3 C4 . -0.5(7)
C1 C2 C3 C4 . 170.0(4)
C2 C3 C4 C5 . 0.0(7)
C3 C4 C5 C6 . 0.2(7)
C4 C5 C6 C7 . 0.0(7)
Co1 O1 C7 C2 . 16.1(5)
Co1 O1 C7 C6 . -166.0(3)
C3 C2 C7 O1 . 178.6(4)
C1 C2 C7 O1 . 8.4(6)
C3 C2 C7 C6 . 0.7(6)
C1 C2 C7 C6 . -169.5(4)
C5 C6 C7 O1 . -178.5(4)
C5 C6 C7 C2 . -0.5(6)
C1 N1 C8 C9 . -101.2(4)
Co1 N1 C8 C9 . 70.4(4)
N1 C8 C9 C10 . -64.0(5)
C11 N2 C10 C9 . 92.5(5)
Co1 N2 C10 C9 . -49.3(5)
C8 C9 C10 N2 . 56.3(6)
C10 N2 C11 C16 . 68.3(5)
Co1 N2 C11 C16 . -149.1(3)
C10 N2 C11 C12 . -57.5(5)
Co1 N2 C11 C12 . 85.1(4)
N2 C11 C12 C13 . -171.1(4)
C16 C11 C12 C13 . 61.0(5)
C11 C12 C13 C14 . -59.6(6)
C12 C13 C14 C15 . 55.7(7)
C13 C14 C15 C16 . -52.6(7)
C14 C15 C16 C11 . 54.1(6)
N2 C11 C16 C15 . 173.5(4)
C12 C11 C16 C15 . -58.8(6)
