#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/32/2203297.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_2203297
loop_
_publ_author_name
'Peter A. Iyere'
'William Y. Boadi'
'Lewis Ross'
_publ_section_title
;
 Bis{(E)-6-methoxy-2-[(4-methylphenyl)iminomethyl]phenolato}cobalt(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m304
_journal_page_last               m306
_journal_paper_doi               10.1107/S1600536804002764
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C14 H14 N O2)2]'
_chemical_formula_moiety         'C30 H28 Co N2 O4'
_chemical_formula_sum            'C30 H28 Co N2 O4'
_chemical_formula_weight         539.47
_chemical_melting_point          504.8(15)
_chemical_name_systematic
;
Bis{(E)-6-methoxy-2-[(4-methylphenyl)iminomethyl]phenolato}cobalt(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.976(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0496(6)
_cell_length_b                   16.2459(6)
_cell_length_c                   11.8597(5)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2589.01(18)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
;
SHELX97-2 (Sheldrick, 1997) and local procedures
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9599
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.8441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .525
_refine_diff_density_min         -.385
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0151P)²+2.0584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                2407
_reflns_number_total             2955
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl6083.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' 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:

'_chemical_melting_point' value '230.2-233.2\%' was changed to
'504.8(15)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '230.2-233.2\%' was changed to
'504.8(15)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203297
_cod_database_fobs_code          2203297
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_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_type_symbol
Co1 0.0000 0.02559(2) 0.7500 0.01246(12) Uani d S 1 Co
N1 0.04513(10) 0.08160(8) 0.62416(13) 0.0115(3) Uani d . 1 N
O1 0.12006(9) -0.03552(7) 0.81518(11) 0.0140(3) Uani d . 1 O
O2 0.26222(9) -0.13840(7) 0.92058(11) 0.0172(3) Uani d . 1 O
C1 0.19358(12) -0.04261(10) 0.76858(16) 0.0118(4) Uani d . 1 C
C2 0.27460(13) -0.09700(11) 0.82445(16) 0.0137(4) Uani d . 1 C
C3 0.35554(14) -0.10477(11) 0.78290(17) 0.0183(4) Uani d . 1 C
H3 0.4087 -0.1401 0.8222 0.022 Uiso calc R 1 H
C4 0.36045(14) -0.06099(11) 0.68295(17) 0.0193(4) Uani d . 1 C
H4 0.4170 -0.0665 0.6550 0.023 Uiso calc R 1 H
C5 0.28410(13) -0.01044(11) 0.62584(17) 0.0164(4) Uani d . 1 C
H5 0.2873 0.0180 0.5570 0.020 Uiso calc R 1 H
C6 0.19998(13) 0.00041(11) 0.66753(16) 0.0123(4) Uani d . 1 C
C7 0.12775(13) 0.05896(11) 0.60375(16) 0.0128(4) Uani d . 1 C
H7 0.1418 0.0845 0.5383 0.015 Uiso calc R 1 H
C8 -0.01446(13) 0.14295(10) 0.54849(16) 0.0124(4) Uani d . 1 C
C9 -0.01613(13) 0.15385(11) 0.43146(16) 0.0142(4) Uani d . 1 C
H9 0.0226 0.1190 0.3978 0.017 Uiso calc R 1 H
C10 -0.07386(13) 0.21514(11) 0.36425(17) 0.0169(4) Uani d . 1 C
H10 -0.0755 0.2208 0.2840 0.020 Uiso calc R 1 H
C11 -0.12971(14) 0.26897(11) 0.41106(17) 0.0181(4) Uani d . 1 C
C12 -0.12832(14) 0.25696(11) 0.52724(17) 0.0193(5) Uani d . 1 C
H12 -0.1662 0.2924 0.5613 0.023 Uiso calc R 1 H
C13 -0.07281(13) 0.19442(11) 0.59468(17) 0.0168(4) Uani d . 1 C
H13 -0.0746 0.1866 0.6734 0.020 Uiso calc R 1 H
C14 -0.19029(15) 0.33676(13) 0.33672(19) 0.0289(5) Uani d . 1 C
H14A -0.1465 0.3722 0.3070 0.043 Uiso calc R 1 H
H14B -0.2224 0.3695 0.3847 0.043 Uiso calc R 1 H
H14C -0.2413 0.3126 0.2701 0.043 Uiso calc R 1 H
C15 0.34596(15) -0.18523(13) 0.98791(19) 0.0269(5) Uani d . 1 C
H15A 0.3591 -0.2301 0.9394 0.040 Uiso calc R 1 H
H15B 0.3315 -0.2082 1.0576 0.040 Uiso calc R 1 H
H15C 0.4045 -0.1494 1.0128 0.040 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 '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
_geom_angle_publ_flag
O1 Co1 O1 . 2_556 117.54(7) yes
O1 Co1 N1 . . 95.92(5) yes
O1 Co1 N1 2_556 . 111.59(5) yes
O1 Co1 N1 . 2_556 111.59(5) no
O1 Co1 N1 2_556 2_556 95.92(5) no
N1 Co1 N1 . 2_556 125.94(8) yes
C7 N1 C8 . . 117.86(15) yes
C7 N1 Co1 . . 120.14(12) yes
C8 N1 Co1 . . 121.85(11) yes
C1 O1 Co1 . . 125.80(11) yes
C2 O2 C15 . . 116.03(14) yes
O1 C1 C6 . . 124.55(16) yes
O1 C1 C2 . . 118.29(16) yes
C6 C1 C2 . . 117.15(15) yes
C3 C2 O2 . . 124.82(16) yes
C3 C2 C1 . . 121.20(17) yes
O2 C2 C1 . . 113.97(15) yes
C2 C3 C4 . . 120.55(17) yes
C2 C3 H3 . . 119.7 no
C4 C3 H3 . . 119.7 no
C5 C4 C3 . . 119.99(17) yes
C5 C4 H4 . . 120.0 no
C3 C4 H4 . . 120.0 no
C4 C5 C6 . . 121.08(17) yes
C4 C5 H5 . . 119.5 no
C6 C5 H5 . . 119.5 no
C1 C6 C5 . . 119.99(16) yes
C1 C6 C7 . . 124.40(16) yes
C5 C6 C7 . . 115.56(16) yes
N1 C7 C6 . . 128.25(17) yes
N1 C7 H7 . . 115.9 no
C6 C7 H7 . . 115.9 no
C13 C8 C9 . . 118.42(17) yes
C13 C8 N1 . . 118.32(16) yes
C9 C8 N1 . . 123.26(16) yes
C10 C9 C8 . . 120.21(17) yes
C10 C9 H9 . . 119.9 no
C8 C9 H9 . . 119.9 no
C9 C10 C11 . . 121.77(18) yes
C9 C10 H10 . . 119.1 no
C11 C10 H10 . . 119.1 no
C12 C11 C10 . . 117.48(17) yes
C12 C11 C14 . . 121.69(17) yes
C10 C11 C14 . . 120.82(18) yes
C13 C12 C11 . . 121.31(17) yes
C13 C12 H12 . . 119.3 no
C11 C12 H12 . . 119.3 no
C12 C13 C8 . . 120.75(18) yes
C12 C13 H13 . . 119.6 no
C8 C13 H13 . . 119.6 no
C11 C14 H14A . . 109.5 no
C11 C14 H14B . . 109.5 no
H14A C14 H14B . . 109.5 no
C11 C14 H14C . . 109.5 no
H14A C14 H14C . . 109.5 no
H14B C14 H14C . . 109.5 no
O2 C15 H15A . . 109.5 no
O2 C15 H15B . . 109.5 no
H15A C15 H15B . . 109.5 no
O2 C15 H15C . . 109.5 no
H15A C15 H15C . . 109.5 no
H15B C15 H15C . . 109.5 no
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 . 1.9149(12) yes
Co1 O1 2_556 1.9149(12) no
Co1 N1 . 2.0025(14) yes
Co1 N1 2_556 2.0025(14) no
N1 C7 . 1.306(2) yes
N1 C8 . 1.436(2) yes
O1 C1 . 1.311(2) yes
O2 C2 . 1.378(2) yes
O2 C15 . 1.433(2) yes
C1 C6 . 1.413(2) yes
C1 C2 . 1.440(2) yes
C2 C3 . 1.371(2) yes
C3 C4 . 1.401(3) yes
C3 H3 . 0.9500 no
C4 C5 . 1.364(3) yes
C4 H4 . 0.9500 no
C5 C6 . 1.419(2) yes
C5 H5 . 0.9500 no
C6 C7 . 1.435(2) yes
C7 H7 . 0.9500 no
C8 C13 . 1.391(2) yes
C8 C9 . 1.393(2) yes
C9 C10 . 1.381(2) yes
C9 H9 . 0.9500 no
C10 C11 . 1.394(3) yes
C10 H10 . 0.9500 no
C11 C12 . 1.386(3) yes
C11 C14 . 1.509(3) yes
C12 C13 . 1.384(3) yes
C12 H12 . 0.9500 no
C13 H13 . 0.9500 no
C14 H14A . 0.9800 no
C14 H14B . 0.9800 no
C14 H14C . 0.9800 no
C15 H15A . 0.9800 no
C15 H15B . 0.9800 no
C15 H15C . 0.9800 no
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 C7 . 9.29(14)
O1 Co1 N1 C7 2_556 -113.46(13)
N1 Co1 N1 C7 2_556 131.45(14)
O1 Co1 N1 C8 . -175.24(12)
O1 Co1 N1 C8 2_556 62.01(13)
N1 Co1 N1 C8 2_556 -53.08(11)
O1 Co1 O1 C1 2_556 108.09(13)
N1 Co1 O1 C1 . -10.03(14)
N1 Co1 O1 C1 2_556 -142.55(13)
Co1 O1 C1 C6 . 6.3(2)
Co1 O1 C1 C2 . -174.63(11)
C15 O2 C2 C3 . 7.3(3)
C15 O2 C2 C1 . -172.47(15)
O1 C1 C2 C3 . -177.44(16)
C6 C1 C2 C3 . 1.7(3)
O1 C1 C2 O2 . 2.4(2)
C6 C1 C2 O2 . -178.48(15)
O2 C2 C3 C4 . 178.87(17)
C1 C2 C3 C4 . -1.3(3)
C2 C3 C4 C5 . -0.3(3)
C3 C4 C5 C6 . 1.5(3)
O1 C1 C6 C5 . 178.59(16)
C2 C1 C6 C5 . -0.5(2)
O1 C1 C6 C7 . 1.3(3)
C2 C1 C6 C7 . -177.76(16)
C4 C5 C6 C1 . -1.1(3)
C4 C5 C6 C7 . 176.38(17)
C8 N1 C7 C6 . 178.87(16)
Co1 N1 C7 C6 . -5.5(2)
C1 C6 C7 N1 . -1.4(3)
C5 C6 C7 N1 . -178.79(17)
C7 N1 C8 C13 . -150.73(17)
Co1 N1 C8 C13 . 33.7(2)
C7 N1 C8 C9 . 28.8(2)
Co1 N1 C8 C9 . -146.79(14)
C13 C8 C9 C10 . 0.7(3)
N1 C8 C9 C10 . -178.81(16)
C8 C9 C10 C11 . 1.7(3)
C9 C10 C11 C12 . -2.3(3)
C9 C10 C11 C14 . 178.51(17)
C10 C11 C12 C13 . 0.6(3)
C14 C11 C12 C13 . 179.77(18)
C11 C12 C13 C8 . 1.7(3)
C9 C8 C13 C12 . -2.4(3)
N1 C8 C13 C12 . 177.15(16)
