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#$Date: 2016-03-25 16:06:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179952 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/47/7024766.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_7024766
loop_
_publ_author_name
'Robson, Kiyoshi C. D.'
'Phillips, Cory D.'
'Patrick, Brian O.'
'McNeil, W. Stephen'
_publ_section_title
;
 Synthesis and characterisation of bis(beta-ketoaminato) complexes of
 cobalt(II).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2573
_journal_page_last               2578
_journal_paper_doi               10.1039/b921153e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C36 H36 Co N2 O2'
_chemical_formula_weight         587.60
_chemical_name_systematic
;
?
;
_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                 113.825(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.717(3)
_cell_length_b                   17.402(3)
_cell_length_c                   13.486(3)
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.34
_cell_volume                     2944.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22926
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+2.6086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                2941
_reflns_number_total             3586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921153e.txt
_cod_data_source_block           sm009
_cod_original_cell_volume        2944.7(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7024766
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
C1 C 1.16701(13) 0.39275(9) 0.95040(13) 0.0217(3) Uani 1 1 d .
C2 C 1.23250(13) 0.34067(10) 0.93108(13) 0.0239(3) Uani 1 1 d .
H2 H 1.2966 0.3280 0.9912 0.029 Uiso 1 1 calc R
C3 C 1.21555(13) 0.30377(9) 0.83220(13) 0.0225(3) Uani 1 1 d .
C4 C 1.30639(15) 0.25982(12) 0.82607(15) 0.0327(4) Uani 1 1 d .
H4A H 1.2809 0.2098 0.7921 0.049 Uiso 1 1 calc R
H4B H 1.3613 0.2521 0.8993 0.049 Uiso 1 1 calc R
H4C H 1.3366 0.2887 0.7827 0.049 Uiso 1 1 calc R
C5 C 1.20189(14) 0.42923(10) 1.05870(13) 0.0236(3) Uani 1 1 d .
C6 C 1.12581(15) 0.44767(10) 1.09768(14) 0.0266(4) Uani 1 1 d .
H6 H 1.0527 0.4380 1.0543 0.032 Uiso 1 1 calc R
C7 C 1.15513(17) 0.47993(11) 1.19874(15) 0.0327(4) Uani 1 1 d .
H7 H 1.1023 0.4915 1.2252 0.039 Uiso 1 1 calc R
C8 C 1.26008(18) 0.49552(12) 1.26148(15) 0.0368(5) Uani 1 1 d .
H8 H 1.2801 0.5176 1.3314 0.044 Uiso 1 1 calc R
C9 C 1.33630(17) 0.47893(13) 1.22259(16) 0.0392(5) Uani 1 1 d .
H9 H 1.4089 0.4908 1.2651 0.047 Uiso 1 1 calc R
C10 C 1.30791(15) 0.44533(11) 1.12251(15) 0.0326(4) Uani 1 1 d .
H10 H 1.3612 0.4331 1.0969 0.039 Uiso 1 1 calc R
C11 C 1.11566(13) 0.27883(10) 0.64562(13) 0.0222(3) Uani 1 1 d .
C12 C 1.08047(14) 0.20478(10) 0.61331(14) 0.0267(4) Uani 1 1 d .
H12 H 1.0647 0.1715 0.6607 0.032 Uiso 1 1 calc R
C13 C 1.06837(14) 0.17943(10) 0.51213(15) 0.0294(4) Uani 1 1 d .
C14 C 1.08996(14) 0.22908(11) 0.44382(14) 0.0296(4) Uani 1 1 d .
H14 H 1.0820 0.2115 0.3743 0.035 Uiso 1 1 calc R
C15 C 1.12277(14) 0.30359(11) 0.47382(14) 0.0277(4) Uani 1 1 d .
C16 C 1.13626(14) 0.32785(10) 0.57609(14) 0.0257(4) Uani 1 1 d .
H16 H 1.1599 0.3787 0.5987 0.031 Uiso 1 1 calc R
C17 C 1.03213(19) 0.09850(12) 0.47658(18) 0.0448(5) Uani 1 1 d .
H17A H 0.9561 0.0987 0.4286 0.067 Uiso 1 1 calc R
H17B H 1.0437 0.0667 0.5403 0.067 Uiso 1 1 calc R
H17C H 1.0730 0.0774 0.4377 0.067 Uiso 1 1 calc R
C18 C 1.14303(18) 0.35772(13) 0.39815(16) 0.0387(5) Uani 1 1 d .
H18A H 1.2130 0.3468 0.3979 0.058 Uiso 1 1 calc R
H18B H 1.1416 0.4107 0.4221 0.058 Uiso 1 1 calc R
H18C H 1.0878 0.3511 0.3248 0.058 Uiso 1 1 calc R
N1 N 1.12459(11) 0.30791(8) 0.74767(11) 0.0220(3) Uani 1 1 d .
O1 O 1.07423(9) 0.41369(7) 0.88287(9) 0.0260(3) Uani 1 1 d .
Co1 Co 1.0000 0.359988(19) 0.7500 0.02218(10) Uani 1 2 d S
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'
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
O1 C1 C2 126.18(15) . .
O1 C1 C5 114.23(15) . .
C2 C1 C5 119.59(15) . .
C1 C2 C3 127.48(15) . .
C1 C2 H2 116.3 . .
C3 C2 H2 116.3 . .
N1 C3 C2 122.20(15) . .
N1 C3 C4 120.23(15) . .
C2 C3 C4 117.56(15) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C10 118.72(16) . .
C6 C5 C1 118.74(16) . .
C10 C5 C1 122.53(16) . .
C7 C6 C5 120.53(18) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C8 C7 C6 120.42(18) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 119.57(18) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 120.38(19) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C5 120.35(19) . .
C9 C10 H10 119.8 . .
C5 C10 H10 119.8 . .
C16 C11 C12 120.22(16) . .
C16 C11 N1 118.42(15) . .
C12 C11 N1 121.22(15) . .
C13 C12 C11 119.80(17) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 119.21(17) . .
C12 C13 C17 120.43(18) . .
C14 C13 C17 120.36(17) . .
C15 C14 C13 121.72(16) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C16 118.47(17) . .
C14 C15 C18 121.40(17) . .
C16 C15 C18 120.14(17) . .
C11 C16 C15 120.55(17) . .
C11 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C3 N1 C11 120.12(14) . .
C3 N1 Co1 123.10(12) . .
C11 N1 Co1 116.60(10) . .
C1 O1 Co1 121.81(11) . .
O1 Co1 O1 121.40(8) . 2_756
O1 Co1 N1 110.59(6) . 2_756
O1 Co1 N1 95.98(5) 2_756 2_756
O1 Co1 N1 95.98(5) . .
O1 Co1 N1 110.59(6) 2_756 .
N1 Co1 N1 124.49(8) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.283(2) .
C1 C2 1.373(2) .
C1 C5 1.483(2) .
C2 C3 1.412(2) .
C2 H2 0.9500 .
C3 N1 1.309(2) .
C3 C4 1.493(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.383(3) .
C5 C10 1.387(3) .
C6 C7 1.375(3) .
C6 H6 0.9500 .
C7 C8 1.370(3) .
C7 H7 0.9500 .
C8 C9 1.376(3) .
C8 H8 0.9500 .
C9 C10 1.375(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C16 1.379(2) .
C11 C12 1.383(2) .
C11 N1 1.424(2) .
C12 C13 1.379(2) .
C12 H12 0.9500 .
C13 C14 1.379(3) .
C13 C17 1.506(3) .
C14 C15 1.378(3) .
C14 H14 0.9500 .
C15 C16 1.381(2) .
C15 C18 1.495(3) .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N1 Co1 1.9459(14) .
O1 Co1 1.9096(12) .
Co1 O1 1.9096(12) 2_756
Co1 N1 1.9459(14) 2_756
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_4
O1 C1 C2 C3 4.9(3) .
C5 C1 C2 C3 -176.12(16) .
C1 C2 C3 N1 -9.6(3) .
C1 C2 C3 C4 169.64(17) .
O1 C1 C5 C6 32.0(2) .
C2 C1 C5 C6 -147.08(17) .
O1 C1 C5 C10 -148.21(17) .
C2 C1 C5 C10 32.7(2) .
C10 C5 C6 C7 -1.3(3) .
C1 C5 C6 C7 178.49(16) .
C5 C6 C7 C8 1.2(3) .
C6 C7 C8 C9 0.2(3) .
C7 C8 C9 C10 -1.5(3) .
C8 C9 C10 C5 1.3(3) .
C6 C5 C10 C9 0.1(3) .
C1 C5 C10 C9 -179.73(18) .
C16 C11 C12 C13 1.5(3) .
N1 C11 C12 C13 177.24(16) .
C11 C12 C13 C14 -1.1(3) .
C11 C12 C13 C17 178.84(18) .
C12 C13 C14 C15 -0.4(3) .
C17 C13 C14 C15 179.69(18) .
C13 C14 C15 C16 1.4(3) .
C13 C14 C15 C18 -178.24(18) .
C12 C11 C16 C15 -0.4(3) .
N1 C11 C16 C15 -176.28(15) .
C14 C15 C16 C11 -1.0(3) .
C18 C15 C16 C11 178.66(17) .
C2 C3 N1 C11 171.37(15) .
C4 C3 N1 C11 -7.9(2) .
C2 C3 N1 Co1 -3.6(2) .
C4 C3 N1 Co1 177.21(13) .
C16 C11 N1 C3 -90.2(2) .
C12 C11 N1 C3 94.0(2) .
C16 C11 N1 Co1 85.07(17) .
C12 C11 N1 Co1 -90.74(17) .
C2 C1 O1 Co1 12.2(2) .
C5 C1 O1 Co1 -166.85(10) .
C1 O1 Co1 O1 -137.01(14) 2_756
C1 O1 Co1 N1 111.91(13) 2_756
C1 O1 Co1 N1 -18.45(13) .
C3 N1 Co1 O1 14.47(14) .
C11 N1 Co1 O1 -160.64(12) .
C3 N1 Co1 O1 141.27(13) 2_756
C11 N1 Co1 O1 -33.84(13) 2_756
C3 N1 Co1 N1 -105.59(14) 2_756
C11 N1 Co1 N1 79.30(11) 2_756
