#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/51/7005193.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_7005193
loop_
_publ_author_name
'Jiménez, Claudio A'
'Belmar, Julio B.'
'Alderete, Joel'
'Delgado, Fernando S.'
'López-Rodríguez, Matías'
'Peña, Octavio'
'Julve, Miguel'
'Ruiz-Perez, Catalina'
_publ_section_title
;
 New anionic cobalt complexes using highly hindered bis-amides with
 varying donor abilities as ligands.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2135
_journal_page_last               2144
_journal_paper_doi               10.1039/b617604f
_journal_year                    2007
_chemical_formula_sum            'C32 H48 N2 O4'
_chemical_formula_weight         524.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.529(4)
_cell_angle_beta                 84.277(5)
_cell_angle_gamma                73.318(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8963(7)
_cell_length_b                   11.8685(7)
_cell_length_c                   13.8678(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1638.51(18)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22106
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.07
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1148P)²+0.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2383
_reflns_number_gt                3943
_reflns_number_total             7095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617604f.txt
_cod_data_source_block           compound_1
_cod_original_cell_volume        1638.51(17)
_cod_database_code               7005193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3961(2) 0.2816(2) -0.16516(17) 0.0364(6) Uani 1 1 d . . .
C2 C 0.4920(2) 0.1783(2) -0.17833(19) 0.0444(6) Uani 1 1 d . . .
C3 C 0.4593(3) 0.0734(2) -0.1817(2) 0.0476(7) Uani 1 1 d . . .
C4 C 0.3311(3) 0.0797(3) -0.1774(2) 0.0532(8) Uani 1 1 d . . .
C5 C 0.2322(3) 0.1815(2) -0.1685(2) 0.0451(6) Uani 1 1 d . . .
C6 C 0.2681(2) 0.2806(2) -0.16153(18) 0.0380(6) Uani 1 1 d . . .
C7 C 0.4336(2) 0.3861(2) -0.15270(18) 0.0398(6) Uani 1 1 d . . .
C8 C 0.3732(3) 0.5787(3) -0.1070(2) 0.0415(6) Uani 1 1 d . . .
C9 C 0.2754(3) 0.6338(2) -0.0369(2) 0.0411(6) Uani 1 1 d . . .
C10 C 0.1961(2) 0.4792(2) 0.09205(18) 0.0349(6) Uani 1 1 d . . .
C11 C 0.1838(2) 0.4137(2) 0.20021(17) 0.0344(5) Uani 1 1 d . . .
C12 C 0.0808(2) 0.3611(2) 0.23160(18) 0.0381(6) Uani 1 1 d . . .
C13 C 0.0634(2) 0.3027(2) 0.33420(19) 0.0422(6) Uani 1 1 d . . .
C14 C 0.1514(3) 0.2993(3) 0.4006(2) 0.0477(7) Uani 1 1 d . . .
C15 C 0.2558(3) 0.3479(3) 0.37278(19) 0.0476(7) Uani 1 1 d . . .
C16 C 0.2686(3) 0.4063(3) 0.2720(2) 0.0421(6) Uani 1 1 d . . .
C17 C 0.0911(3) 0.1835(3) -0.1652(3) 0.0622(9) Uani 1 1 d . . .
C18 C 0.0190(4) 0.2942(5) -0.2498(5) 0.1249(18) Uani 1 1 d . . .
H18A H 0.0329 0.3680 -0.2437 0.187 Uiso 1 1 calc R . .
H18B H -0.0710 0.3000 -0.2437 0.187 Uiso 1 1 calc R . .
H18C H 0.0503 0.2832 -0.3145 0.187 Uiso 1 1 calc R . .
C19 C 0.0689(5) 0.0709(5) -0.1793(6) 0.169(3) Uani 1 1 d . . .
H19A H -0.0214 0.0788 -0.1771 0.253 Uiso 1 1 calc R . .
H19B H 0.1100 0.0005 -0.1263 0.253 Uiso 1 1 calc R . .
H19C H 0.1039 0.0610 -0.2435 0.253 Uiso 1 1 calc R . .
C20 C 0.0294(4) 0.2063(5) -0.0668(4) 0.1233(19) Uani 1 1 d . . .
H20A H 0.0449 0.2788 -0.0592 0.185 Uiso 1 1 calc R . .
H20B H 0.0657 0.1373 -0.0110 0.185 Uiso 1 1 calc R . .
H20C H -0.0612 0.2172 -0.0683 0.185 Uiso 1 1 calc R . .
C21 C 0.5623(3) -0.0432(3) -0.1905(3) 0.0687(9) Uani 1 1 d . . .
C22 C 0.5028(5) -0.1464(4) -0.1831(5) 0.146(3) Uani 1 1 d . . .
H22A H 0.4427 -0.1215 -0.2367 0.219 Uiso 1 1 calc R . .
H22B H 0.4592 -0.1652 -0.1191 0.219 Uiso 1 1 calc R . .
H22C H 0.5688 -0.2178 -0.1889 0.219 Uiso 1 1 calc R . .
C23 C 0.6329(4) -0.0177(4) -0.2915(3) 0.0934(13) Uani 1 1 d . . .
H23A H 0.5729 0.0095 -0.3454 0.140 Uiso 1 1 calc R . .
H23B H 0.6958 -0.0914 -0.2966 0.140 Uiso 1 1 calc R . .
H23C H 0.6747 0.0449 -0.2964 0.140 Uiso 1 1 calc R . .
C24 C 0.6602(5) -0.0859(4) -0.1055(3) 0.1166(18) Uani 1 1 d . . .
H24A H 0.7010 -0.0225 -0.1109 0.175 Uiso 1 1 calc R . .
H24B H 0.7236 -0.1588 -0.1114 0.175 Uiso 1 1 calc R . .
H24C H 0.6170 -0.1030 -0.0411 0.175 Uiso 1 1 calc R . .
C25 C -0.0504(3) 0.2473(3) 0.3700(2) 0.0609(8) Uani 1 1 d . . .
C26 C -0.0449(5) 0.1473(4) 0.3198(3) 0.1006(14) Uani 1 1 d . . .
H26A H -0.0475 0.1819 0.2477 0.151 Uiso 1 1 calc R . .
H26B H -0.1170 0.1142 0.3423 0.151 Uiso 1 1 calc R . .
H26C H 0.0330 0.0831 0.3379 0.151 Uiso 1 1 calc R . .
C27 C -0.1757(3) 0.3487(4) 0.3449(3) 0.0920(13) Uani 1 1 d . . .
H27A H -0.1778 0.4108 0.3766 0.138 Uiso 1 1 calc R . .
H27B H -0.2467 0.3146 0.3692 0.138 Uiso 1 1 calc R . .
H27C H -0.1815 0.3844 0.2729 0.138 Uiso 1 1 calc R . .
C28 C -0.0494(4) 0.1899(4) 0.4852(3) 0.0935(14) Uani 1 1 d . . .
H28A H -0.0528 0.2513 0.5181 0.140 Uiso 1 1 calc R . .
H28B H 0.0276 0.1246 0.5038 0.140 Uiso 1 1 calc R . .
H28C H -0.1224 0.1579 0.5057 0.140 Uiso 1 1 calc R . .
C29 C 0.3501(3) 0.3413(4) 0.4504(2) 0.0778(11) Uani 1 1 d . . .
C30 C 0.4792(5) 0.3087(11) 0.4177(4) 0.262(6) Uani 1 1 d . . .
H30A H 0.4875 0.3567 0.3492 0.393 Uiso 1 1 calc R . .
H30B H 0.5051 0.2232 0.4211 0.393 Uiso 1 1 calc R . .
H30C H 0.5327 0.3241 0.4605 0.393 Uiso 1 1 calc R . .
C31 C 0.3336(12) 0.4708(10) 0.4527(10) 0.340(8) Uani 1 1 d . . .
H31A H 0.3519 0.5195 0.3868 0.510 Uiso 1 1 calc R . .
H31B H 0.3914 0.4707 0.5007 0.510 Uiso 1 1 calc R . .
H31C H 0.2470 0.5048 0.4722 0.510 Uiso 1 1 calc R . .
C32 C 0.3264(8) 0.2732(11) 0.5507(4) 0.296(7) Uani 1 1 d . . .
H32A H 0.2378 0.3016 0.5682 0.444 Uiso 1 1 calc R . .
H32B H 0.3789 0.2844 0.5968 0.444 Uiso 1 1 calc R . .
H32C H 0.3467 0.1877 0.5546 0.444 Uiso 1 1 calc R . .
N1 N 0.3478(2) 0.46941(19) -0.11752(16) 0.0409(5) Uani 1 1 d . . .
N2 N 0.2738(2) 0.55251(19) 0.06493(16) 0.0389(5) Uani 1 1 d . . .
O1 O 0.61673(19) 0.1784(2) -0.1879(2) 0.0712(7) Uani 1 1 d . . .
O2 O -0.00555(19) 0.3686(2) 0.16471(15) 0.0596(6) Uani 1 1 d . . .
O3 O 0.54469(18) 0.3977(2) -0.17463(16) 0.0617(6) Uani 1 1 d . . .
O4 O 0.13369(17) 0.46796(17) 0.02648(12) 0.0464(5) Uani 1 1 d . . .
H1N H 0.275(3) 0.458(2) -0.099(2) 0.048(8) Uiso 1 1 d . . .
H2N H 0.322(3) 0.558(2) 0.109(2) 0.050(8) Uiso 1 1 d . . .
H2O H 0.023(3) 0.406(3) 0.102(3) 0.085(11) Uiso 1 1 d . . .
H4 H 0.307(3) 0.008(3) -0.177(2) 0.060(8) Uiso 1 1 d . . .
H6 H 0.204(2) 0.350(2) -0.1530(18) 0.040(7) Uiso 1 1 d . . .
H14 H 0.143(3) 0.258(3) 0.465(2) 0.051(8) Uiso 1 1 d . . .
H16 H 0.330(3) 0.443(3) 0.254(2) 0.055(8) Uiso 1 1 d . . .
H81 H 0.366(2) 0.641(2) -0.177(2) 0.044(7) Uiso 1 1 d . . .
H82 H 0.461(3) 0.557(2) -0.0783(19) 0.044(7) Uiso 1 1 d . . .
H91 H 0.289(2) 0.713(3) -0.0347(19) 0.049(7) Uiso 1 1 d . . .
H92 H 0.193(3) 0.661(3) -0.067(2) 0.055(8) Uiso 1 1 d . . .
H1O H 0.620(3) 0.254(3) -0.198(3) 0.082(12) Uiso 1 1 d . . .
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'
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
C6 C1 C2 118.9(2) . . ?
C6 C1 C7 121.7(2) . . ?
C2 C1 C7 119.4(2) . . ?
O1 C2 C3 118.9(2) . . ?
O1 C2 C1 120.7(2) . . ?
C3 C2 C1 120.4(2) . . ?
C4 C3 C2 117.0(2) . . ?
C4 C3 C21 121.4(3) . . ?
C2 C3 C21 121.6(3) . . ?
C3 C4 C5 124.8(3) . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 C17 121.1(2) . . ?
C4 C5 C17 122.4(2) . . ?
C5 C6 C1 122.2(2) . . ?
O3 C7 N1 119.5(2) . . ?
O3 C7 C1 121.4(2) . . ?
N1 C7 C1 119.1(2) . . ?
N1 C8 C9 110.5(2) . . ?
N2 C9 C8 114.1(2) . . ?
O4 C10 N2 119.8(2) . . ?
O4 C10 C11 120.9(2) . . ?
N2 C10 C11 119.3(2) . . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 C10 121.9(2) . . ?
C12 C11 C10 118.9(2) . . ?
O2 C12 C13 118.5(2) . . ?
O2 C12 C11 121.2(2) . . ?
C13 C12 C11 120.4(2) . . ?
C14 C13 C12 116.9(2) . . ?
C14 C13 C25 122.1(2) . . ?
C12 C13 C25 121.0(2) . . ?
C13 C14 C15 124.7(3) . . ?
C16 C15 C14 116.8(2) . . ?
C16 C15 C29 121.1(3) . . ?
C14 C15 C29 122.1(3) . . ?
C15 C16 C11 122.1(2) . . ?
C19 C17 C20 110.8(4) . . ?
C19 C17 C5 114.0(3) . . ?
C20 C17 C5 109.5(3) . . ?
C19 C17 C18 107.4(4) . . ?
C20 C17 C18 105.2(4) . . ?
C5 C17 C18 109.5(3) . . ?
C22 C21 C23 108.1(3) . . ?
C22 C21 C24 108.6(4) . . ?
C23 C21 C24 108.5(3) . . ?
C22 C21 C3 111.1(3) . . ?
C23 C21 C3 110.3(3) . . ?
C24 C21 C3 110.1(3) . . ?
C27 C25 C26 110.4(3) . . ?
C27 C25 C28 107.1(3) . . ?
C26 C25 C28 108.2(3) . . ?
C27 C25 C13 109.5(2) . . ?
C26 C25 C13 110.4(3) . . ?
C28 C25 C13 111.2(3) . . ?
C30 C29 C32 114.1(6) . . ?
C30 C29 C31 101.4(7) . . ?
C32 C29 C31 106.6(7) . . ?
C30 C29 C15 112.6(3) . . ?
C32 C29 C15 114.0(3) . . ?
C31 C29 C15 106.9(4) . . ?
C7 N1 C8 123.4(2) . . ?
C10 N2 C9 122.0(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
C1 C6 1.394(3) . ?
C1 C2 1.410(3) . ?
C1 C7 1.472(3) . ?
C2 O1 1.353(3) . ?
C2 C3 1.404(4) . ?
C3 C4 1.374(4) . ?
C3 C21 1.541(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.373(4) . ?
C5 C17 1.528(4) . ?
C7 O3 1.255(3) . ?
C7 N1 1.326(3) . ?
C8 N1 1.452(3) . ?
C8 C9 1.511(4) . ?
C9 N2 1.453(3) . ?
C10 O4 1.247(3) . ?
C10 N2 1.334(3) . ?
C10 C11 1.480(3) . ?
C11 C16 1.391(3) . ?
C11 C12 1.407(3) . ?
C12 O2 1.353(3) . ?
C12 C13 1.404(3) . ?
C13 C14 1.379(4) . ?
C13 C25 1.538(4) . ?
C14 C15 1.389(4) . ?
C15 C16 1.374(4) . ?
C15 C29 1.530(4) . ?
C17 C19 1.494(5) . ?
C17 C20 1.524(5) . ?
C17 C18 1.544(6) . ?
C21 C22 1.517(6) . ?
C21 C23 1.520(5) . ?
C21 C24 1.537(5) . ?
C25 C27 1.528(5) . ?
C25 C26 1.531(5) . ?
C25 C28 1.537(4) . ?
C29 C30 1.415(6) . ?
C29 C32 1.424(6) . ?
C29 C31 1.506(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21143868
