#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102000.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_8102000
loop_
_publ_author_name
'Wei, Y.-J.'
'Wang, F.-W.'
_publ_section_title
;
Crystal structure of bis(cyclopropyl-4-bromosalicylaldiminato)cobalt
(II), Co(C₂₀H₁₈BrNO)₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              325
_journal_page_last               326
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Co(C20H18BrNO)2
_chemical_formula_sum            'C20 H18 Br2 Co N2 O2'
_chemical_formula_weight         537.11
_chemical_name_systematic
; 
bis(cyclopropyl-4-bromosalicylaldiminato)cobalt(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.295(2)
_cell_length_b                   13.113(2)
_cell_length_c                   23.252(3)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.3
_cell_volume                     4053.7(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32106
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    4.807
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_correction_T_min  0.4044
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0512
_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)+(0.0719P)²+3.5951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                2873
_reflns_number_total             4416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1813.cff
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8102000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.14002(4) 0.16039(4) 0.23959(3) 0.03333(18) Uani 1 8 c d . . .
Br1 Br 0.41091(6) -0.12480(6) 0.01803(3) 0.0877(3) Uani 1 8 c d . . .
Br2 Br -0.10138(6) 0.39344(7) 0.48750(3) 0.0810(3) Uani 1 8 c d . . .
O1 O 0.2092(3) 0.1855(3) 0.16962(16) 0.0553(9) Uani 1 8 c d . . .
O2 O 0.1780(2) 0.2500(3) 0.30113(16) 0.0536(9) Uani 1 8 c d . . .
N1 N 0.1860(3) 0.0161(3) 0.25122(19) 0.0484(11) Uani 1 8 c d . . .
N2 N -0.0071(3) 0.1938(3) 0.24033(17) 0.0447(10) Uani 1 8 c d . . .
C1 C 0.2695(3) 0.0127(4) 0.1574(2) 0.0431(11) Uani 1 8 c d . . .
C2 C 0.2515(3) 0.1142(4) 0.1375(3) 0.0462(12) Uani 1 8 c d . . .
C3 C 0.2799(4) 0.1377(4) 0.0817(3) 0.0541(14) Uani 1 8 c d . . .
H3 H 0.2653 0.2022 0.0673 0.065 Uiso 1 8 c calc R . .
C4 C 0.3285(4) 0.0692(5) 0.0471(3) 0.0609(15) Uani 1 8 c d . . .
H4 H 0.3488 0.0879 0.0103 0.073 Uiso 1 8 c calc R . .
C5 C 0.3476(4) -0.0284(4) 0.0673(2) 0.0552(14) Uani 1 8 c d . . .
C6 C 0.3188(4) -0.0564(4) 0.1201(2) 0.0508(13) Uani 1 8 c d . . .
H6 H 0.3315 -0.1225 0.1325 0.061 Uiso 1 8 c calc R . .
C7 C 0.2404(4) -0.0273(4) 0.2121(2) 0.0488(13) Uani 1 8 c d . . .
H7 H 0.2635 -0.0925 0.2206 0.059 Uiso 1 8 c calc R . .
C8 C 0.1641(5) -0.0430(4) 0.3022(3) 0.0678(17) Uani 1 8 c d . . .
H8 H 0.1969 -0.1098 0.3046 0.081 Uiso 1 8 c calc R . .
C9 C 0.1469(11) 0.0094(7) 0.3572(4) 0.150(6) Uani 1 8 c d . . .
H9A H 0.1516 0.0832 0.3576 0.181 Uiso 1 8 c calc R . .
H9B H 0.1702 -0.0239 0.3920 0.181 Uiso 1 8 c calc R . .
C10 C 0.0608(8) -0.0370(9) 0.3264(5) 0.154(6) Uani 1 8 c d . . .
H10A H 0.0132 0.0084 0.3079 0.185 Uiso 1 8 c calc R . .
H10B H 0.0318 -0.0988 0.3423 0.185 Uiso 1 8 c calc R . .
C11 C 0.0084(3) 0.2807(3) 0.3332(2) 0.0395(11) Uani 1 8 c d . . .
C12 C 0.1133(4) 0.2801(4) 0.3407(2) 0.0443(12) Uani 1 8 c d . . .
C13 C 0.1515(4) 0.3141(4) 0.3934(2) 0.0506(13) Uani 1 8 c d . . .
H13 H 0.2207 0.3138 0.3993 0.061 Uiso 1 8 c calc R . .
C14 C 0.0893(5) 0.3481(4) 0.4367(2) 0.0553(14) Uani 1 8 c d . . .
H14 H 0.1165 0.3697 0.4714 0.066 Uiso 1 8 c calc R . .
C15 C -0.0140(4) 0.3500(4) 0.4284(2) 0.0477(12) Uani 1 8 c d . . .
C16 C -0.0537(4) 0.3175(4) 0.3773(2) 0.0455(12) Uani 1 8 c d . . .
H16 H -0.1229 0.3199 0.3718 0.055 Uiso 1 8 c calc R . .
C17 C -0.0440(4) 0.2429(3) 0.2836(2) 0.0422(11) Uani 1 8 c d . . .
H17 H -0.1128 0.2553 0.2824 0.051 Uiso 1 8 c calc R . .
C18 C -0.0754(4) 0.1622(4) 0.1965(3) 0.0573(14) Uani 1 8 c d . . .
H18 H -0.1468 0.1746 0.2041 0.069 Uiso 1 8 c calc R . .
C19 C -0.0516(6) 0.0699(6) 0.1623(4) 0.098(3) Uani 1 8 c d . . .
H19A H 0.0101 0.0338 0.1711 0.118 Uiso 1 8 c calc R . .
H19B H -0.1072 0.0267 0.1506 0.118 Uiso 1 8 c calc R . .
C20 C -0.0431(7) 0.1709(7) 0.1351(3) 0.098(3) Uani 1 8 c d . . .
H20A H -0.0936 0.1898 0.1069 0.118 Uiso 1 8 c calc R . .
H20B H 0.0239 0.1969 0.1274 0.118 Uiso 1 8 c 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 113.92(16) . . ?
O1 Co1 N2 116.25(17) . . ?
O2 Co1 N2 96.71(15) . . ?
O1 Co1 N1 97.55(16) . . ?
O2 Co1 N1 113.36(17) . . ?
N2 Co1 N1 120.14(18) . . ?
C2 O1 Co1 124.6(3) . . ?
C12 O2 Co1 122.1(3) . . ?
C7 N1 C8 116.9(4) . . ?
C7 N1 Co1 119.4(4) . . ?
C8 N1 Co1 123.7(3) . . ?
C17 N2 C18 117.4(4) . . ?
C17 N2 Co1 119.1(3) . . ?
C18 N2 Co1 123.4(3) . . ?
C6 C1 C7 115.9(5) . . ?
C6 C1 C2 118.4(5) . . ?
C7 C1 C2 125.8(5) . . ?
O1 C2 C3 119.1(5) . . ?
O1 C2 C1 123.2(5) . . ?
C3 C2 C1 117.7(5) . . ?
C4 C3 C2 122.1(5) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 Br1 119.8(4) . . ?
C4 C5 Br1 119.4(4) . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
N1 C7 C1 128.0(5) . . ?
N1 C7 H7 116.0 . . ?
C1 C7 H7 116.0 . . ?
N1 C8 C9 119.6(6) . . ?
N1 C8 C10 117.9(6) . . ?
C9 C8 C10 60.1(6) . . ?
N1 C8 H8 115.9 . . ?
C9 C8 H8 115.9 . . ?
C10 C8 H8 115.9 . . ?
C8 C9 C10 60.5(6) . . ?
C8 C9 H9A 117.7 . . ?
C10 C9 H9A 117.7 . . ?
C8 C9 H9B 117.7 . . ?
C10 C9 H9B 117.7 . . ?
H9A C9 H9B 114.8 . . ?
C9 C10 C8 59.4(6) . . ?
C9 C10 H10A 117.8 . . ?
C8 C10 H10A 117.8 . . ?
C9 C10 H10B 117.8 . . ?
C8 C10 H10B 117.8 . . ?
H10A C10 H10B 115.0 . . ?
C16 C11 C12 119.7(4) . . ?
C16 C11 C17 114.9(4) . . ?
C12 C11 C17 125.4(4) . . ?
O2 C12 C13 117.9(4) . . ?
O2 C12 C11 124.2(5) . . ?
C13 C12 C11 117.9(5) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 Br2 119.3(4) . . ?
C14 C15 Br2 120.9(4) . . ?
C15 C16 C11 121.1(5) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
N2 C17 C11 127.9(4) . . ?
N2 C17 H17 116.1 . . ?
C11 C17 H17 116.1 . . ?
N2 C18 C19 119.0(5) . . ?
N2 C18 C20 118.5(6) . . ?
C19 C18 C20 59.3(5) . . ?
N2 C18 H18 116.0 . . ?
C19 C18 H18 116.0 . . ?
C20 C18 H18 116.0 . . ?
C20 C19 C18 60.8(5) . . ?
C20 C19 H19A 117.7 . . ?
C18 C19 H19A 117.7 . . ?
C20 C19 H19B 117.7 . . ?
C18 C19 H19B 117.7 . . ?
H19A C19 H19B 114.8 . . ?
C19 C20 C18 60.0(5) . . ?
C19 C20 H20A 117.8 . . ?
C18 C20 H20A 117.8 . . ?
C19 C20 H20B 117.8 . . ?
C18 C20 H20B 117.8 . . ?
H20A C20 H20B 114.9 . . ?
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 1.898(4) . ?
Co1 O2 1.919(3) . ?
Co1 N2 2.005(4) . ?
Co1 N1 2.006(4) . ?
Br1 C5 1.902(5) . ?
Br2 C15 1.887(5) . ?
O1 C2 1.323(6) . ?
O2 C12 1.321(6) . ?
N1 C7 1.295(6) . ?
N1 C8 1.446(7) . ?
N2 C17 1.290(6) . ?
N2 C18 1.427(6) . ?
C1 C6 1.415(7) . ?
C1 C7 1.429(7) . ?
C1 C2 1.429(7) . ?
C2 C3 1.386(8) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.337(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.470(10) . ?
C8 C10 1.486(10) . ?
C8 H8 0.9800 . ?
C9 C10 1.481(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.402(6) . ?
C11 C12 1.406(6) . ?
C11 C17 1.436(6) . ?
C12 C13 1.398(7) . ?
C13 C14 1.377(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.482(8) . ?
C18 C20 1.495(9) . ?
C18 H18 0.9800 . ?
C19 C20 1.472(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
