#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:36:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014967.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_7014967
loop_
_publ_author_name
'Cibian, Mihaela'
'Derossi, Sofia'
'Hanan, Garry S.'
_publ_section_title
;
 Synthesis and crystal structure of a rare square-planar Co(II) complex
 of a hydroxyamidinate ligand.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1038
_journal_page_last               1040
_journal_paper_doi               10.1039/c0dt01365j
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C39 H43 Co N5 O2'
_chemical_formula_sum            'C39 H43 Co N5 O2'
_chemical_formula_weight         672.71
_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
_audit_update_record
;
2010-10-08 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 125.309(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3179(19)
_cell_length_b                   29.712(5)
_cell_length_c                   14.5167(19)
_cell_measurement_reflns_used    2644
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.20
_cell_volume                     3631.7(11)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37392
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0587
_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)+(0.0797P)²+0.9534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                2323
_reflns_number_total             4187
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT01365J.TXT
_cod_data_source_block           sofia51
_cod_original_cell_volume        3631.7(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014967
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.13595(2) 0.2500 0.0463(2) Uani 1 2 d S . .
O1 O 0.2139(3) 0.11325(8) 0.36146(18) 0.0531(6) Uani 1 1 d . . .
N1 N 0.2988(3) 0.10640(9) 0.3160(2) 0.0457(7) Uani 1 1 d . . .
N2 N 0.0852(3) 0.13164(8) 0.1474(2) 0.0405(6) Uani 1 1 d . . .
N5 N 0.0000 0.20629(13) 0.2500 0.0451(9) Uani 1 2 d S . .
C1 C 0.2289(4) 0.11605(10) 0.2083(3) 0.0406(7) Uani 1 1 d . . .
H1 H 0.2834 0.1116 0.1758 0.049 Uiso 1 1 calc R . .
C11 C 0.4517(4) 0.08636(11) 0.3886(3) 0.0473(8) Uani 1 1 d . . .
C12 C 0.5793(4) 0.11293(12) 0.4695(3) 0.0478(8) Uani 1 1 d . . .
C13 C 0.7266(5) 0.09325(15) 0.5377(3) 0.0648(11) Uani 1 1 d . . .
H13 H 0.8130 0.1108 0.5909 0.078 Uiso 1 1 calc R . .
C14 C 0.7485(6) 0.04864(19) 0.5291(4) 0.0841(15) Uani 1 1 d . . .
H14 H 0.8489 0.0359 0.5763 0.101 Uiso 1 1 calc R . .
C15 C 0.6233(7) 0.02284(16) 0.4513(5) 0.0873(15) Uani 1 1 d . . .
H15 H 0.6403 -0.0076 0.4465 0.105 Uiso 1 1 calc R . .
C16 C 0.4698(6) 0.04026(14) 0.3780(3) 0.0684(11) Uani 1 1 d . . .
C17 C 0.5560(5) 0.16155(13) 0.4811(4) 0.0685(11) Uani 1 1 d . . .
H17A H 0.4853 0.1746 0.4075 0.103 Uiso 1 1 calc R . .
H17B H 0.6565 0.1768 0.5200 0.103 Uiso 1 1 calc R . .
H17C H 0.5113 0.1647 0.5232 0.103 Uiso 1 1 calc R . .
C18 C 0.3292(7) 0.01242(15) 0.2915(4) 0.1020(17) Uani 1 1 d . . .
H18A H 0.3027 0.0192 0.2177 0.153 Uiso 1 1 calc R . .
H18B H 0.2403 0.0193 0.2939 0.153 Uiso 1 1 calc R . .
H18C H 0.3550 -0.0189 0.3075 0.153 Uiso 1 1 calc R . .
C21 C 0.0235(4) 0.14521(11) 0.0349(3) 0.0429(8) Uani 1 1 d . . .
C22 C -0.0869(4) 0.11775(13) -0.0556(3) 0.0558(9) Uani 1 1 d . . .
C23 C -0.1490(4) 0.13172(15) -0.1651(3) 0.0672(12) Uani 1 1 d . . .
H23 H -0.2220 0.1137 -0.2258 0.081 Uiso 1 1 calc R . .
C24 C -0.1031(5) 0.17202(16) -0.1838(3) 0.0685(12) Uani 1 1 d . . .
H24 H -0.1457 0.1811 -0.2574 0.082 Uiso 1 1 calc R . .
C25 C 0.0040(4) 0.19882(13) -0.0960(3) 0.0587(10) Uani 1 1 d . . .
H25 H 0.0335 0.2260 -0.1105 0.070 Uiso 1 1 calc R . .
C26 C 0.0701(4) 0.18610(12) 0.0153(3) 0.0474(8) Uani 1 1 d . . .
C27 C -0.1339(6) 0.07311(15) -0.0336(4) 0.0882(15) Uani 1 1 d . . .
H27A H -0.2153 0.0596 -0.1041 0.132 Uiso 1 1 calc R . .
H27B H -0.1733 0.0777 0.0116 0.132 Uiso 1 1 calc R . .
H27C H -0.0431 0.0536 0.0058 0.132 Uiso 1 1 calc R . .
C28 C 0.1897(5) 0.21628(13) 0.1106(3) 0.0650(11) Uani 1 1 d . . .
H28A H 0.2024 0.2433 0.0803 0.097 Uiso 1 1 calc R . .
H28B H 0.2899 0.2010 0.1560 0.097 Uiso 1 1 calc R . .
H28C H 0.1532 0.2238 0.1564 0.097 Uiso 1 1 calc R . .
C51 C -0.1199(4) 0.22986(13) 0.1639(3) 0.0530(9) Uani 1 1 d . . .
H51 H -0.2042 0.2143 0.1029 0.064 Uiso 1 1 calc R . .
C52 C -0.1235(4) 0.27614(14) 0.1619(3) 0.0616(10) Uani 1 1 d . . .
H52 H -0.2094 0.2914 0.1012 0.074 Uiso 1 1 calc R . .
C53 C 0.0000 0.29930(19) 0.2500 0.0645(15) Uani 1 2 d S . .
H53 H 0.0000 0.3306 0.2500 0.077 Uiso 1 2 calc SR . .
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'
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
_geom_angle_publ_flag
O1 Co1 O1 139.59(15) 2 . ?
O1 Co1 N5 110.20(8) 2 . ?
O1 Co1 N5 110.20(8) . . ?
O1 Co1 N2 80.38(9) 2 2 ?
O1 Co1 N2 97.21(9) . 2 ?
N5 Co1 N2 93.45(7) . 2 ?
O1 Co1 N2 97.21(9) 2 . ?
O1 Co1 N2 80.38(9) . . ?
N5 Co1 N2 93.45(7) . . ?
N2 Co1 N2 173.09(14) 2 . ?
N1 O1 Co1 112.32(17) . . ?
C1 N1 O1 118.0(3) . . ?
C1 N1 C11 125.4(3) . . ?
O1 N1 C11 116.4(2) . . ?
C1 N2 C21 117.4(2) . . ?
C1 N2 Co1 108.47(19) . . ?
C21 N2 Co1 133.9(2) . . ?
C51 N5 C51 117.0(4) 2 . ?
C51 N5 Co1 121.5(2) 2 . ?
C51 N5 Co1 121.5(2) . . ?
N2 C1 N1 120.8(3) . . ?
N2 C1 H1 119.6 . . ?
N1 C1 H1 119.6 . . ?
C12 C11 C16 121.6(3) . . ?
C12 C11 N1 119.2(3) . . ?
C16 C11 N1 119.2(3) . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 C17 120.9(4) . . ?
C11 C12 C17 120.5(3) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 122.5(4) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 116.2(4) . . ?
C15 C16 C18 123.6(4) . . ?
C11 C16 C18 120.2(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 120.4(3) . . ?
C26 C21 N2 120.1(3) . . ?
C22 C21 N2 119.5(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C27 120.8(3) . . ?
C21 C22 C27 120.1(3) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 118.4(3) . . ?
C21 C26 C28 121.9(3) . . ?
C25 C26 C28 119.7(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C51 C52 122.7(4) . . ?
N5 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C53 C52 C51 119.2(4) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C52 119.2(5) . 2 ?
C52 C53 H53 120.4 . . ?
C52 C53 H53 120.4 2 . ?
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 1.954(2) 2 ?
Co1 O1 1.954(2) . ?
Co1 N5 2.090(4) . ?
Co1 N2 2.126(2) 2 ?
Co1 N2 2.126(2) . ?
O1 N1 1.383(3) . ?
N1 C1 1.321(4) . ?
N1 C11 1.425(4) . ?
N2 C1 1.296(4) . ?
N2 C21 1.426(4) . ?
N5 C51 1.340(4) 2 ?
N5 C51 1.340(4) . ?
C1 H1 0.9300 . ?
C11 C12 1.396(5) . ?
C11 C16 1.403(5) . ?
C12 C13 1.376(5) . ?
C12 C17 1.490(5) . ?
C13 C14 1.363(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.358(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(6) . ?
C15 H15 0.9300 . ?
C16 C18 1.503(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C26 1.395(4) . ?
C21 C22 1.399(5) . ?
C22 C23 1.390(5) . ?
C22 C27 1.509(5) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(5) . ?
C25 H25 0.9300 . ?
C26 C28 1.506(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C51 C52 1.375(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.360(5) . ?
C52 H52 0.9300 . ?
C53 C52 1.360(5) 2 ?
C53 H53 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O1 N1 88.94(19) 2 . . . ?
N5 Co1 O1 N1 -91.06(19) . . . . ?
N2 Co1 O1 N1 172.6(2) 2 . . . ?
N2 Co1 O1 N1 -0.90(19) . . . . ?
Co1 O1 N1 C1 0.7(3) . . . . ?
Co1 O1 N1 C11 -175.0(2) . . . . ?
O1 Co1 N2 C1 -138.2(2) 2 . . . ?
O1 Co1 N2 C1 1.0(2) . . . . ?
N5 Co1 N2 C1 110.9(2) . . . . ?
O1 Co1 N2 C21 47.7(3) 2 . . . ?
O1 Co1 N2 C21 -173.1(3) . . . . ?
N5 Co1 N2 C21 -63.2(3) . . . . ?
O1 Co1 N5 C51 162.84(17) 2 . . 2 ?
O1 Co1 N5 C51 -17.16(17) . . . 2 ?
N2 Co1 N5 C51 81.83(17) 2 . . 2 ?
N2 Co1 N5 C51 -98.17(17) . . . 2 ?
O1 Co1 N5 C51 -17.16(17) 2 . . . ?
O1 Co1 N5 C51 162.84(17) . . . . ?
N2 Co1 N5 C51 -98.17(17) 2 . . . ?
N2 Co1 N5 C51 81.83(17) . . . . ?
C21 N2 C1 N1 174.2(3) . . . . ?
Co1 N2 C1 N1 -1.0(4) . . . . ?
O1 N1 C1 N2 0.3(5) . . . . ?
C11 N1 C1 N2 175.6(3) . . . . ?
C1 N1 C11 C12 105.9(4) . . . . ?
O1 N1 C11 C12 -78.8(4) . . . . ?
C1 N1 C11 C16 -75.1(4) . . . . ?
O1 N1 C11 C16 100.3(3) . . . . ?
C16 C11 C12 C13 1.9(5) . . . . ?
N1 C11 C12 C13 -179.0(3) . . . . ?
C16 C11 C12 C17 -178.3(3) . . . . ?
N1 C11 C12 C17 0.8(4) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C17 C12 C13 C14 178.8(4) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C11 0.5(6) . . . . ?
C14 C15 C16 C18 -179.8(4) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
N1 C11 C16 C15 179.5(3) . . . . ?
C12 C11 C16 C18 178.8(3) . . . . ?
N1 C11 C16 C18 -0.2(5) . . . . ?
C1 N2 C21 C26 -77.0(4) . . . . ?
Co1 N2 C21 C26 96.7(3) . . . . ?
C1 N2 C21 C22 104.6(4) . . . . ?
Co1 N2 C21 C22 -81.7(4) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
N2 C21 C22 C23 178.6(3) . . . . ?
C26 C21 C22 C27 178.7(3) . . . . ?
N2 C21 C22 C27 -2.9(5) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C27 C22 C23 C24 -178.9(4) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
N2 C21 C26 C25 -178.3(3) . . . . ?
C22 C21 C26 C28 -179.4(3) . . . . ?
N2 C21 C26 C28 2.2(5) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C24 C25 C26 C28 179.3(3) . . . . ?
C51 N5 C51 C52 -0.4(2) 2 . . . ?
Co1 N5 C51 C52 179.6(2) . . . . ?
N5 C51 C52 C53 0.8(5) . . . . ?
C51 C52 C53 C52 -0.4(2) . . . 2 ?
