#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/98/2209858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209858
loop_
_publ_author_name
'Tahir, Asif A.'
'Hamid, Mazhar'
'Mazhar, Muhammad'
'Zeller, Matthias'
'Hunter, Allen D.'
_publ_section_title
Bis(acetato-O)bis[2-(dimethylamino)ethanol-κ²N,O]cobalt(II)
_journal_coeditor_code           HG2056
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1974
_journal_page_last               m1976
_journal_paper_doi               10.1107/S1600536806028649
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C2 H3 O2)2 (C4 H11 N O)2]'
_chemical_formula_moiety         'C12 H28 Co N2 O6'
_chemical_formula_sum            'C12 H28 Co N2 O6'
_chemical_formula_weight         355.29
_chemical_name_systematic
;
Bis(acetato-O)bis[2-(dimethylamino)ethanol-κ²N,O]cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                95.555(5)
_cell_angle_beta                 96.244(4)
_cell_angle_gamma                109.664(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3661(15)
_cell_length_b                   8.5562(16)
_cell_length_c                   12.837(2)
_cell_measurement_reflns_used    5282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.620
_cell_measurement_theta_min      2.554
_cell_volume                     851.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6513
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+0.7996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                6105
_reflns_number_total             6513
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2056.cif
_cod_data_source_block           I
_cod_database_code               2209858
_cod_database_fobs_code          2209858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.2375(2) 0.6546(2) 0.07351(16) 0.0244(4) Uani d . 1
H H1A 0.2799 0.5896 0.0223 0.029 Uiso calc R 1
H H1B 0.1300 0.6629 0.0383 0.029 Uiso calc R 1
C C2 0.2016(2) 0.5646(2) 0.16944(16) 0.0226(4) Uani d . 1
H H2A 0.1480 0.6233 0.2171 0.027 Uiso calc R 1
H H2B 0.1201 0.4487 0.1463 0.027 Uiso calc R 1
C C3 0.3387(3) 0.5294(3) 0.33680(16) 0.0252(4) Uani d . 1
H H3A 0.2451 0.4226 0.3354 0.038 Uiso calc R 1
H H3B 0.3103 0.6205 0.3731 0.038 Uiso calc R 1
H H3C 0.4450 0.5248 0.3746 0.038 Uiso calc R 1
C C4 0.4097(3) 0.4235(2) 0.17490(17) 0.0241(4) Uani d . 1
H H4A 0.5219 0.4287 0.2098 0.036 Uiso calc R 1
H H4B 0.4155 0.4366 0.1002 0.036 Uiso calc R 1
H H4C 0.3230 0.3150 0.1799 0.036 Uiso calc R 1
C C5 0.7775(3) 0.8745(2) 0.06057(15) 0.0231(4) Uani d . 1
H H5A 0.7061 0.9133 0.0100 0.028 Uiso calc R 1
H H5B 0.8629 0.8454 0.0227 0.028 Uiso calc R 1
C C6 0.8698(2) 1.0142(2) 0.15171(16) 0.0213(4) Uani d . 1
H H6A 0.9515 0.9803 0.1979 0.026 Uiso calc R 1
H H6B 0.9361 1.1163 0.1236 0.026 Uiso calc R 1
C C7 0.6661(2) 1.1593(2) 0.16162(16) 0.0222(4) Uani d . 1
H H7A 0.7536 1.2695 0.1617 0.033 Uiso calc R 1
H H7B 0.5751 1.1725 0.1998 0.033 Uiso calc R 1
H H7C 0.6169 1.1074 0.0885 0.033 Uiso calc R 1
C C8 0.8347(3) 1.1413(2) 0.31998(16) 0.0247(4) Uani d . 1
H H8A 0.8868 1.0711 0.3568 0.037 Uiso calc R 1
H H8B 0.7520 1.1662 0.3611 0.037 Uiso calc R 1
H H8C 0.9244 1.2462 0.3122 0.037 Uiso calc R 1
C C9 0.3387(2) 0.9883(2) 0.32430(15) 0.0190(3) Uani d . 1
C C10 0.3050(3) 1.0762(3) 0.42271(17) 0.0339(5) Uani d . 1
H H10A 0.3591 1.1977 0.4255 0.051 Uiso calc R 1
H H10B 0.3531 1.0407 0.4854 0.051 Uiso calc R 1
H H10C 0.1809 1.0471 0.4211 0.051 Uiso calc R 1
C C11 0.8253(2) 0.6744(2) 0.31814(15) 0.0197(4) Uani d . 1
C C12 0.9182(3) 0.6390(3) 0.41599(18) 0.0356(5) Uani d . 1
H H12A 0.9086 0.5210 0.4070 0.053 Uiso calc R 1
H H12B 0.8665 0.6625 0.4779 0.053 Uiso calc R 1
H H12C 1.0395 0.7106 0.4264 0.053 Uiso calc R 1
Co Co1 0.55524(3) 0.80775(3) 0.226839(17) 0.01310(7) Uani d . 1
N N1 0.36252(18) 0.55977(18) 0.22741(12) 0.0173(3) Uani d . 1
N N2 0.74551(18) 1.05127(18) 0.21428(12) 0.0164(3) Uani d . 1
O O1 0.36309(16) 0.81913(16) 0.10478(10) 0.0182(3) Uani d D 1
H H1 0.318(3) 0.875(3) 0.1394(18) 0.027 Uiso d D 1
O O2 0.67048(16) 0.72863(16) 0.09895(10) 0.0186(3) Uani d D 1
H H2 0.734(3) 0.692(3) 0.1324(19) 0.028 Uiso d D 1
O O3 0.45067(16) 0.91917(16) 0.33629(10) 0.0186(3) Uani d . 1
O O4 0.25668(17) 0.99089(17) 0.23643(11) 0.0234(3) Uani d . 1
O O5 0.72595(16) 0.75518(16) 0.33359(10) 0.0191(3) Uani d . 1
O O6 0.85132(17) 0.62150(17) 0.22924(11) 0.0233(3) Uani d . 1
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'
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'
N N 0.0061 0.0033 '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_publ_flag
O1 C1 C2 110.34(16) ?
O1 C1 H1A 109.6 ?
C2 C1 H1A 109.6 ?
O1 C1 H1B 109.6 ?
C2 C1 H1B 109.6 ?
H1A C1 H1B 108.1 ?
N1 C2 C1 110.63(15) ?
N1 C2 H2A 109.5 ?
C1 C2 H2A 109.5 ?
N1 C2 H2B 109.5 ?
C1 C2 H2B 109.5 ?
H2A C2 H2B 108.1 ?
N1 C3 H3A 109.5 ?
N1 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
N1 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
N1 C4 H4A 109.5 ?
N1 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
N1 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
O2 C5 C6 110.54(15) ?
O2 C5 H5A 109.5 ?
C6 C5 H5A 109.5 ?
O2 C5 H5B 109.5 ?
C6 C5 H5B 109.5 ?
H5A C5 H5B 108.1 ?
N2 C6 C5 110.55(15) ?
N2 C6 H6A 109.5 ?
C5 C6 H6A 109.5 ?
N2 C6 H6B 109.5 ?
C5 C6 H6B 109.5 ?
H6A C6 H6B 108.1 ?
N2 C7 H7A 109.5 ?
N2 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
N2 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
N2 C8 H8A 109.5 ?
N2 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
N2 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
O4 C9 O3 124.72(18) ?
O4 C9 C10 118.24(17) ?
O3 C9 C10 117.03(17) ?
C9 C10 H10A 109.5 ?
C9 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C9 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
O6 C11 O5 125.40(16) ?
O6 C11 C12 118.18(17) ?
O5 C11 C12 116.42(18) ?
C11 C12 H12A 109.5 ?
C11 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C11 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
O3 Co1 O5 96.74(5) y
O3 Co1 O1 89.09(5) y
O5 Co1 O1 170.45(5) y
O3 Co1 O2 170.16(5) y
O5 Co1 O2 89.58(5) y
O1 Co1 O2 85.69(5) y
O3 Co1 N2 90.73(6) y
O5 Co1 N2 91.79(5) y
O1 Co1 N2 95.70(5) y
O2 Co1 N2 81.51(5) y
O3 Co1 N1 92.22(6) y
O5 Co1 N1 90.53(5) y
O1 Co1 N1 81.67(5) y
O2 Co1 N1 95.27(5) y
N2 Co1 N1 176.01(5) y
C3 N1 C4 108.70(15) ?
C3 N1 C2 109.73(14) ?
C4 N1 C2 110.30(15) ?
C3 N1 Co1 110.55(12) ?
C4 N1 Co1 112.22(11) ?
C2 N1 Co1 105.30(10) ?
C8 N2 C6 109.69(15) ?
C8 N2 C7 108.10(15) ?
C6 N2 C7 110.53(14) ?
C8 N2 Co1 110.92(11) ?
C6 N2 Co1 105.78(11) ?
C7 N2 Co1 111.82(11) ?
C1 O1 Co1 108.82(10) ?
C1 O1 H1 107.3(17) ?
Co1 O1 H1 99.8(18) ?
C5 O2 Co1 108.90(11) ?
C5 O2 H2 106.6(18) ?
Co1 O2 H2 99.0(18) ?
C9 O3 Co1 130.84(12) ?
C11 O5 Co1 129.90(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 1.432(2) ?
C1 C2 1.519(3) ?
C1 H1A 0.9900 ?
C1 H1B 0.9900 ?
C2 N1 1.481(2) ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 N1 1.475(2) ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C3 H3C 0.9800 ?
C4 N1 1.478(2) ?
C4 H4A 0.9800 ?
C4 H4B 0.9800 ?
C4 H4C 0.9800 ?
C5 O2 1.437(2) ?
C5 C6 1.518(3) ?
C5 H5A 0.9900 ?
C5 H5B 0.9900 ?
C6 N2 1.477(2) ?
C6 H6A 0.9900 ?
C6 H6B 0.9900 ?
C7 N2 1.480(2) ?
C7 H7A 0.9800 ?
C7 H7B 0.9800 ?
C7 H7C 0.9800 ?
C8 N2 1.477(2) ?
C8 H8A 0.9800 ?
C8 H8B 0.9800 ?
C8 H8C 0.9800 ?
C9 O4 1.261(2) ?
C9 O3 1.269(2) ?
C9 C10 1.509(3) ?
C10 H10A 0.9800 ?
C10 H10B 0.9800 ?
C10 H10C 0.9800 ?
C11 O6 1.255(2) ?
C11 O5 1.266(2) ?
C11 C12 1.515(3) ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
Co1 O3 2.0537(13) y
Co1 O5 2.0605(13) y
Co1 O1 2.1531(13) y
Co1 O2 2.1566(13) y
Co1 N2 2.1886(15) y
Co1 N1 2.1920(15) y
O1 H1 0.822(16) ?
O2 H2 0.808(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O4 0.822(16) 1.748(17) 2.556(2) 167(3)
O2 H2 O6 0.808(16) 1.776(17) 2.5703(19) 167(3)
