#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/21/2232166.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_2232166
loop_
_publ_author_name
'Yin, Yanli'
'Wang, Jinrong'
'Zhao, Yongliang'
'Huang, Liang'
_publ_section_title
;
 Bis{2,4-dibromo-6-[(2-phenylethyl)iminomethyl]phenolato-κ²N,O}cobalt(II)
;
_journal_coeditor_code           BR2176
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1642
_journal_paper_doi               10.1107/S160053681104459X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C15 H12 Br2 N O)2]'
_chemical_formula_moiety         'C30 H24 Br4 Co N2 O2'
_chemical_formula_sum            'C30 H24 Br4 Co N2 O2'
_chemical_formula_weight         823.08
_chemical_name_systematic
;
Bis{2,4-dibromo-6-[(2-phenylethyl)iminomethyl]phenolato-
κ²N,O}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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.5050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5087(16)
_cell_length_b                   4.8717(4)
_cell_length_c                   28.864(2)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.87
_cell_volume                     2944.8(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14453
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.041
_exptl_absorpt_correction_T_max  0.3500
_exptl_absorpt_correction_T_min  0.3250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0324
_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)+(0.0820P)²+0.8120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2478
_reflns_number_total             2876
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2176.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232166
_cod_database_fobs_code          2232166
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_type_symbol
_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_symmetry_multiplicity
C C1 0.12749(15) 0.3862(7) 0.22685(12) 0.0389(7) Uani d . 1 4
C C2 0.08497(15) 0.5880(6) 0.19768(11) 0.0367(7) Uani d . 1 4
C C3 0.09703(15) 0.6772(6) 0.15481(11) 0.0365(6) Uani d . 1 4
C C4 0.14508(15) 0.5753(6) 0.14172(12) 0.0409(7) Uani d . 1 4
H H4 0.1509 0.6379 0.1132 0.049 Uiso calc R 1 4
C C5 0.18509(15) 0.3773(7) 0.17151(12) 0.0430(7) Uani d . 1 4
C C6 0.17739(16) 0.2844(7) 0.21350(12) 0.0435(8) Uani d . 1 4
H H6 0.2052 0.1534 0.2333 0.052 Uiso calc R 1 4
C C7 0.12310(17) 0.2717(7) 0.27173(12) 0.0431(7) Uani d . 1 4
H H7 0.1561 0.1560 0.2903 0.052 Uiso calc R 1 4
C C8 0.08535(19) 0.1846(8) 0.33657(12) 0.0492(8) Uani d . 1 4
H H8A 0.1125 0.0239 0.3418 0.059 Uiso calc R 1 4
H H8B 0.0438 0.1257 0.3358 0.059 Uiso calc R 1 4
C C9 0.1142(2) 0.3836(9) 0.37889(14) 0.0656(11) Uani d . 1 4
H H9A 0.0876 0.5464 0.3729 0.079 Uiso calc R 1 4
H H9B 0.1560 0.4390 0.3799 0.079 Uiso calc R 1 4
C C10 0.12060(19) 0.2619(7) 0.42885(13) 0.0503(9) Uani d . 1 4
C C11 0.0790(2) 0.3341(10) 0.45192(14) 0.0613(10) Uani d . 1 4
H H11 0.0479 0.4661 0.4374 0.074 Uiso calc R 1 4
C C12 0.0828(3) 0.2136(10) 0.49615(16) 0.0701(12) Uani d . 1 4
H H12 0.0536 0.2616 0.5107 0.084 Uiso calc R 1 4
C C13 0.1281(3) 0.0287(10) 0.51828(15) 0.0702(12) Uani d . 1 4
H H13 0.1309 -0.0479 0.5485 0.084 Uiso calc R 1 4
C C14 0.1703(3) -0.0485(13) 0.49693(19) 0.0972(19) Uani d . 1 4
H H14 0.2012 -0.1803 0.5121 0.117 Uiso calc R 1 4
C C15 0.1668(2) 0.0710(11) 0.45224(17) 0.0773(14) Uani d . 1 4
H H15 0.1962 0.0209 0.4380 0.093 Uiso calc R 1 4
Br Br1 0.040636(17) 0.94006(7) 0.113456(12) 0.04757(15) Uani d . 1 4
Br Br2 0.250012(17) 0.22456(9) 0.151646(14) 0.05805(16) Uani d . 1 4
Co Co1 0.0000 0.52246(15) 0.2500 0.04521(19) Uani d S 1 2
N N1 0.07834(13) 0.3134(6) 0.28853(10) 0.0425(6) Uani d . 1 4
O O1 0.03706(12) 0.6888(5) 0.20677(9) 0.0468(6) Uani d . 1 4
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C6 C1 C2 . . 121.1(3)
C6 C1 C7 . . 115.7(3)
C2 C1 C7 . . 123.2(3)
O1 C2 C1 . . 125.0(3)
O1 C2 C3 . . 119.8(3)
C1 C2 C3 . . 115.2(3)
C4 C3 C2 . . 123.5(3)
C4 C3 Br1 . . 119.3(2)
C2 C3 Br1 . . 117.2(2)
C3 C4 C5 . . 118.9(3)
C3 C4 H4 . . 120.5
C5 C4 H4 . . 120.5
C6 C5 C4 . . 121.2(3)
C6 C5 Br2 . . 120.0(3)
C4 C5 Br2 . . 118.8(2)
C5 C6 C1 . . 120.1(3)
C5 C6 H6 . . 119.9
C1 C6 H6 . . 119.9
N1 C7 C1 . . 126.7(3)
N1 C7 H7 . . 116.7
C1 C7 H7 . . 116.7
N1 C8 C9 . . 110.7(3)
N1 C8 H8A . . 109.5
C9 C8 H8A . . 109.5
N1 C8 H8B . . 109.5
C9 C8 H8B . . 109.5
H8A C8 H8B . . 108.1
C8 C9 C10 . . 112.5(3)
C8 C9 H9A . . 109.1
C10 C9 H9A . . 109.1
C8 C9 H9B . . 109.1
C10 C9 H9B . . 109.1
H9A C9 H9B . . 107.8
C15 C10 C11 . . 117.4(3)
C15 C10 C9 . . 121.6(4)
C11 C10 C9 . . 121.0(4)
C10 C11 C12 . . 121.1(4)
C10 C11 H11 . . 119.5
C12 C11 H11 . . 119.5
C13 C12 C11 . . 120.5(4)
C13 C12 H12 . . 119.8
C11 C12 H12 . . 119.8
C12 C13 C14 . . 120.5(4)
C12 C13 H13 . . 119.8
C14 C13 H13 . . 119.8
C13 C14 C15 . . 119.5(5)
C13 C14 H14 . . 120.2
C15 C14 H14 . . 120.2
C10 C15 C14 . . 121.0(5)
C10 C15 H15 . . 119.5
C14 C15 H15 . . 119.5
O1 Co1 O1 . 2 129.98(15)
O1 Co1 N1 . . 94.15(10)
O1 Co1 N1 2 . 111.18(11)
O1 Co1 N1 . 2 111.18(11)
O1 Co1 N1 2 2 94.14(10)
N1 Co1 N1 . 2 118.31(17)
C7 N1 C8 . . 117.3(3)
C7 N1 Co1 . . 121.9(2)
C8 N1 Co1 . . 120.7(2)
C2 O1 Co1 . . 124.4(2)
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
C1 C6 . 1.405(5) ?
C1 C2 . 1.415(5) ?
C1 C7 . 1.447(4) ?
C2 O1 . 1.296(4) ?
C2 C3 . 1.428(4) ?
C3 C4 . 1.363(4) ?
C3 Br1 . 1.888(3) ?
C4 C5 . 1.383(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.363(5) ?
C5 Br2 . 1.906(3) ?
C6 H6 . 0.9300 ?
C7 N1 . 1.284(4) ?
C7 H7 . 0.9300 ?
C8 N1 . 1.477(4) ?
C8 C9 . 1.507(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.516(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C15 . 1.374(6) ?
C10 C11 . 1.378(6) ?
C11 C12 . 1.379(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.335(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.360(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.391(7) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
Co1 O1 . 1.916(2) yes
Co1 O1 2 1.916(2) ?
Co1 N1 . 1.986(3) yes
Co1 N1 2 1.986(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C7 H7 Br2 4_545 0.93 3.01 3.940(3) 172.5
C8 H8B Br1 2_545 0.97 2.93 3.814(3) 151.0
C9 H9B Br2 4_555 0.97 2.94 3.854(3) 157.4
