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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512816.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_1512816
loop_
_publ_author_name
'Lian-Li Liu'
'Jing-Jing Huang'
'Xiu-Li Wang'
'Guo-Cheng Liu'
'Song Yang'
'Hong-Yan Lin'
_publ_section_title
;
 Ligand-controlled assembly of cobalt(II) metal-organic complexes from
 different semirigid bis(imidazole) derivatives and aromatic
 monocarboxylates: Electrochemical behaviors and fluorescent properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              715
_journal_page_last               722
_journal_paper_doi               10.1016/j.ica.2012.09.033
_journal_volume                  394
_journal_year                    2013
_chemical_formula_sum            'C40 H34 Br2 Co N4 O4'
_chemical_formula_weight         853.44
_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                 95.951(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0246(15)
_cell_length_b                   6.2508(4)
_cell_length_c                   22.7773(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3543.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28212
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0400
_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)+(0.0463P)²+9.3039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                3427
_reflns_number_total             4152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-715-722-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1512816
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
Br1 Br -0.176985(18) 0.16515(7) -0.019806(18) 0.07837(16) Uani 1 1 d .
Co1 Co 0.0000 0.92307(8) 0.2500 0.03203(13) Uani 1 2 d S
O1 O -0.04851(10) 0.9009(5) 0.16534(10) 0.0653(7) Uani 1 1 d .
N1 N 0.05104(8) 1.1243(4) 0.21002(9) 0.0346(4) Uani 1 1 d .
C1 C -0.14847(12) 0.3447(5) 0.04309(13) 0.0473(7) Uani 1 1 d .
O2 O -0.05852(14) 0.6563(4) 0.22997(10) 0.0836(9) Uani 1 1 d .
N2 N 0.06575(8) 1.4058(3) 0.15393(8) 0.0314(4) Uani 1 1 d .
C2 C -0.14082(12) 0.2641(5) 0.09968(14) 0.0496(7) Uani 1 1 d .
H2A H -0.1520 0.1264 0.1078 0.060 Uiso 1 1 calc R
C3 C -0.11616(12) 0.3917(5) 0.14432(13) 0.0466(6) Uani 1 1 d .
H3A H -0.1108 0.3392 0.1827 0.056 Uiso 1 1 calc R
C4 C -0.09945(10) 0.5962(5) 0.13232(11) 0.0388(6) Uani 1 1 d .
C5 C -0.06789(11) 0.7286(5) 0.17872(12) 0.0477(7) Uani 1 1 d .
C6 C 0.03115(10) 1.3008(4) 0.18498(10) 0.0352(5) Uani 1 1 d .
H6A H -0.0036 1.3485 0.1884 0.042 Uiso 1 1 calc R
C7 C 0.11280(9) 1.2885(4) 0.15925(10) 0.0297(5) Uani 1 1 d .
C8 C 0.10350(9) 1.1120(4) 0.19418(10) 0.0308(5) Uani 1 1 d .
C9 C 0.14413(10) 0.9601(4) 0.20627(11) 0.0367(5) Uani 1 1 d .
H9A H 0.1385 0.8403 0.2290 0.044 Uiso 1 1 calc R
C10 C 0.19284(10) 0.9902(4) 0.18392(12) 0.0392(6) Uani 1 1 d .
C11 C 0.20201(10) 1.1736(4) 0.14982(12) 0.0389(6) Uani 1 1 d .
C12 C 0.16185(10) 1.3230(4) 0.13722(11) 0.0347(5) Uani 1 1 d .
H12A H 0.1674 1.4434 0.1146 0.042 Uiso 1 1 calc R
C13 C 0.25592(12) 1.2118(6) 0.12717(17) 0.0588(8) Uani 1 1 d .
H13A H 0.2548 1.3430 0.1051 0.088 Uiso 1 1 calc R
H13B H 0.2640 1.0953 0.1021 0.088 Uiso 1 1 calc R
H13C H 0.2832 1.2214 0.1599 0.088 Uiso 1 1 calc R
C14 C 0.23651(12) 0.8239(5) 0.19625(16) 0.0563(8) Uani 1 1 d .
H14A H 0.2237 0.7109 0.2197 0.084 Uiso 1 1 calc R
H14B H 0.2676 0.8890 0.2173 0.084 Uiso 1 1 calc R
H14C H 0.2459 0.7664 0.1596 0.084 Uiso 1 1 calc R
C15 C 0.05370(10) 1.5930(4) 0.11705(10) 0.0339(5) Uani 1 1 d .
H15A H 0.0869 1.6685 0.1125 0.041 Uiso 1 1 calc R
H15B H 0.0307 1.6884 0.1368 0.041 Uiso 1 1 calc R
C16 C 0.02621(9) 1.5388(4) 0.05642(10) 0.0306(5) Uani 1 1 d .
C17 C 0.02044(11) 1.6997(4) 0.01411(11) 0.0377(5) Uani 1 1 d .
H17A H 0.0341 1.8353 0.0234 0.045 Uiso 1 1 calc R
C18 C 0.00541(11) 1.3389(4) 0.04155(11) 0.0375(5) Uani 1 1 d .
H18A H 0.0088 1.2291 0.0693 0.045 Uiso 1 1 calc R
C19 C -0.10868(11) 0.6753(5) 0.07484(12) 0.0418(6) Uani 1 1 d .
H19A H -0.0978 0.8133 0.0665 0.050 Uiso 1 1 calc R
C20 C -0.13381(12) 0.5505(5) 0.03039(12) 0.0471(6) Uani 1 1 d .
H20A H -0.1408 0.6045 -0.0077 0.057 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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'
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'
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
N1 Co1 N1 105.16(12) 2 .
N1 Co1 O1 96.64(9) 2 .
N1 Co1 O1 87.81(9) . .
N1 Co1 O1 87.81(9) 2 2
N1 Co1 O1 96.64(9) . 2
O1 Co1 O1 172.70(16) . 2
N1 Co1 O2 97.00(10) 2 .
N1 Co1 O2 141.70(9) . .
O1 Co1 O2 58.50(9) . .
O1 Co1 O2 115.31(10) 2 .
N1 Co1 O2 141.70(9) 2 2
N1 Co1 O2 97.00(10) . 2
O1 Co1 O2 115.31(10) . 2
O1 Co1 O2 58.50(9) 2 2
O2 Co1 O2 83.50(13) . 2
C5 O1 Co1 92.0(2) . .
C6 N1 C8 104.9(2) . .
C6 N1 Co1 118.50(16) . .
C8 N1 Co1 135.95(17) . .
C20 C1 C2 121.6(3) . .
C20 C1 Br1 118.8(2) . .
C2 C1 Br1 119.6(2) . .
C5 O2 Co1 88.7(2) . .
C6 N2 C7 106.5(2) . .
C6 N2 C15 126.2(2) . .
C7 N2 C15 127.00(19) . .
C1 C2 C3 118.9(3) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C4 C3 C2 120.5(3) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C19 119.3(3) . .
C3 C4 C5 121.3(3) . .
C19 C4 C5 119.3(3) . .
O1 C5 O2 120.4(3) . .
O1 C5 C4 120.0(3) . .
O2 C5 C4 119.5(3) . .
N1 C6 N2 113.7(2) . .
N1 C6 H6A 123.2 . .
N2 C6 H6A 123.2 . .
N2 C7 C12 131.5(2) . .
N2 C7 C8 106.20(19) . .
C12 C7 C8 122.3(2) . .
C7 C8 C9 119.3(2) . .
C7 C8 N1 108.7(2) . .
C9 C8 N1 132.0(2) . .
C10 C9 C8 119.1(2) . .
C10 C9 H9A 120.5 . .
C8 C9 H9A 120.5 . .
C9 C10 C11 120.8(2) . .
C9 C10 C14 119.0(3) . .
C11 C10 C14 120.2(2) . .
C12 C11 C10 120.4(2) . .
C12 C11 C13 118.6(3) . .
C10 C11 C13 121.0(3) . .
C11 C12 C7 118.1(2) . .
C11 C12 H12A 121.0 . .
C7 C12 H12A 121.0 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 C16 113.2(2) . .
N2 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
N2 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.8 . .
C18 C16 C17 118.4(2) . .
C18 C16 C15 123.3(2) . .
C17 C16 C15 118.3(2) . .
C18 C17 C16 121.0(2) 5_585 .
C18 C17 H17A 119.5 5_585 .
C16 C17 H17A 119.5 . .
C16 C18 C17 120.7(2) . 5_585
C16 C18 H18A 119.7 . .
C17 C18 H18A 119.7 5_585 .
C20 C19 C4 120.5(3) . .
C20 C19 H19A 119.8 . .
C4 C19 H19A 119.8 . .
C1 C20 C19 119.1(3) . .
C1 C20 H20A 120.5 . .
C19 C20 H20A 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.900(3) .
Co1 N1 2.070(2) 2
Co1 N1 2.070(2) .
Co1 O1 2.174(2) .
Co1 O1 2.174(2) 2
Co1 O2 2.235(3) .
Co1 O2 2.235(3) 2
O1 C5 1.233(4) .
N1 C6 1.316(3) .
N1 C8 1.399(3) .
C1 C20 1.376(4) .
C1 C2 1.379(4) .
O2 C5 1.251(4) .
N2 C6 1.345(3) .
N2 C7 1.382(3) .
N2 C15 1.454(3) .
C2 C3 1.386(4) .
C2 H2A 0.9300 .
C3 C4 1.381(4) .
C3 H3A 0.9300 .
C4 C19 1.396(4) .
C4 C5 1.501(4) .
C6 H6A 0.9300 .
C7 C12 1.390(3) .
C7 C8 1.393(3) .
C8 C9 1.398(3) .
C9 C10 1.382(4) .
C9 H9A 0.9300 .
C10 C11 1.417(4) .
C10 C14 1.513(4) .
C11 C12 1.380(4) .
C11 C13 1.512(4) .
C12 H12A 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.516(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.383(4) .
C16 C17 1.390(3) .
C17 C18 1.384(4) 5_585
C17 H17A 0.9300 .
C18 C17 1.384(4) 5_585
C18 H18A 0.9300 .
C19 C20 1.378(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
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_4
N1 Co1 O1 C5 -98.21(18) 2 .
N1 Co1 O1 C5 156.78(18) . .
O1 Co1 O1 C5 29.07(17) 2 .
O2 Co1 O1 C5 -4.04(17) . .
O2 Co1 O1 C5 60.1(2) 2 .
N1 Co1 N1 C6 -38.20(16) 2 .
O1 Co1 N1 C6 58.1(2) . .
O1 Co1 N1 C6 -127.72(19) 2 .
O2 Co1 N1 C6 85.0(2) . .
O2 Co1 N1 C6 173.32(19) 2 .
N1 Co1 N1 C8 152.8(3) 2 .
O1 Co1 N1 C8 -110.9(2) . .
O1 Co1 N1 C8 63.3(2) 2 .
O2 Co1 N1 C8 -84.0(3) . .
O2 Co1 N1 C8 4.3(2) 2 .
N1 Co1 O2 C5 97.50(19) 2 .
N1 Co1 O2 C5 -28.0(3) . .
O1 Co1 O2 C5 3.98(17) . .
O1 Co1 O2 C5 -171.62(17) 2 .
O2 Co1 O2 C5 -121.1(2) 2 .
C20 C1 C2 C3 -2.1(4) . .
Br1 C1 C2 C3 175.1(2) . .
C1 C2 C3 C4 -0.1(4) . .
C2 C3 C4 C19 1.4(4) . .
C2 C3 C4 C5 -173.9(2) . .
Co1 O1 C5 O2 7.1(3) . .
Co1 O1 C5 C4 -168.2(2) . .
Co1 O2 C5 O1 -7.0(3) . .
Co1 O2 C5 C4 168.4(2) . .
C3 C4 C5 O1 172.2(3) . .
C19 C4 C5 O1 -3.1(4) . .
C3 C4 C5 O2 -3.2(4) . .
C19 C4 C5 O2 -178.4(3) . .
C8 N1 C6 N2 0.2(3) . .
Co1 N1 C6 N2 -171.95(16) . .
C7 N2 C6 N1 -0.4(3) . .
C15 N2 C6 N1 173.7(2) . .
C6 N2 C7 C12 -178.9(3) . .
C15 N2 C7 C12 7.1(4) . .
C6 N2 C7 C8 0.4(3) . .
C15 N2 C7 C8 -173.6(2) . .
N2 C7 C8 C9 178.6(2) . .
C12 C7 C8 C9 -2.0(4) . .
N2 C7 C8 N1 -0.3(3) . .
C12 C7 C8 N1 179.1(2) . .
C6 N1 C8 C7 0.1(3) . .
Co1 N1 C8 C7 170.11(18) . .
C6 N1 C8 C9 -178.6(3) . .
Co1 N1 C8 C9 -8.6(4) . .
C7 C8 C9 C10 0.9(4) . .
N1 C8 C9 C10 179.5(2) . .
C8 C9 C10 C11 0.8(4) . .
C8 C9 C10 C14 -179.1(2) . .
C9 C10 C11 C12 -1.5(4) . .
C14 C10 C11 C12 178.4(3) . .
C9 C10 C11 C13 177.7(3) . .
C14 C10 C11 C13 -2.5(4) . .
C10 C11 C12 C7 0.5(4) . .
C13 C11 C12 C7 -178.7(3) . .
N2 C7 C12 C11 -179.5(2) . .
C8 C7 C12 C11 1.3(4) . .
C6 N2 C15 C16 -80.8(3) . .
C7 N2 C15 C16 92.1(3) . .
N2 C15 C16 C18 11.8(3) . .
N2 C15 C16 C17 -169.9(2) . .
C18 C16 C17 C18 -0.1(4) . 5_585
C15 C16 C17 C18 -178.5(2) . 5_585
C17 C16 C18 C17 0.1(4) . 5_585
C15 C16 C18 C17 178.4(2) . 5_585
C3 C4 C19 C20 -0.5(4) . .
C5 C4 C19 C20 174.9(2) . .
C2 C1 C20 C19 3.0(4) . .
Br1 C1 C20 C19 -174.2(2) . .
C4 C19 C20 C1 -1.7(4) . .
