#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/63/2226395.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_2226395
loop_
_publ_author_name
'Zhao, Jiong-Peng'
'Liu, Fu-Chen'
_publ_section_title
;
 Bis[N,N-bis(2-hydroxyethyl)glycinato]cobalt(II)
;
_journal_coeditor_code           CV2723
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m848
_journal_paper_doi               10.1107/S1600536810023810
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C6 H12 N1 O4)2]'
_chemical_formula_moiety         'C12 H24 Co N2 O8'
_chemical_formula_sum            'C12 H24 Co N2 O8'
_chemical_formula_weight         383.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.932(2)
_cell_length_b                   11.388(2)
_cell_length_c                   7.4477(15)
_cell_measurement_reflns_used    7077
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.4
_cell_volume                     791.0(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection
'SCXmini Benchtop Crystallography System Software (Rigaku, 2006)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       'ω scans'
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8129
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0569
_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)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                1357
_reflns_number_total             1819
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2723.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226395
_cod_database_fobs_code          2226395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.5000 0.5000 0.5000 0.0244(3) Uani d S 1 . .
O O1 0.0043(3) 0.3365(3) 0.0259(4) 0.0552(9) Uani d . 1 . .
H H11 -0.0846 0.3211 -0.0073 0.066 Uiso d R 1 . .
O O2 0.5173(3) 0.4447(3) 0.7743(4) 0.0347(7) Uani d . 1 . .
H H12 0.5746 0.3883 0.8218 0.042 Uiso d R 1 . .
O O3 0.2823(3) 0.7874(2) 0.5700(4) 0.0449(8) Uani d . 1 . .
O O4 0.4555(3) 0.6656(2) 0.5703(4) 0.0333(6) Uani d . 1 . .
N N1 0.2727(3) 0.4762(2) 0.4479(5) 0.0270(7) Uani d . 1 . .
C C1 0.0483(4) 0.3862(4) 0.2103(6) 0.0431(10) Uani d . 1 . .
H H1A 0.0377 0.3299 0.3022 0.052 Uiso calc R 1 . .
H H1B -0.0090 0.4550 0.2118 0.052 Uiso calc R 1 . .
C C2 0.2040(4) 0.4198(3) 0.2589(5) 0.0329(9) Uani d . 1 . .
H H2A 0.2579 0.3496 0.2538 0.040 Uiso calc R 1 . .
H H2B 0.2115 0.4730 0.1610 0.040 Uiso calc R 1 . .
C C3 0.2708(4) 0.3967(4) 0.6042(6) 0.0363(9) Uani d . 1 . .
H H3A 0.2918 0.3173 0.5750 0.044 Uiso calc R 1 . .
H H3B 0.1758 0.3970 0.6137 0.044 Uiso calc R 1 . .
C C4 0.3792(4) 0.4339(4) 0.7929(6) 0.0401(10) Uani d . 1 . .
H H4A 0.3510 0.5086 0.8317 0.048 Uiso calc R 1 . .
H H4B 0.3830 0.3762 0.8902 0.048 Uiso calc R 1 . .
C C5 0.2141(4) 0.5937(3) 0.4614(6) 0.0309(8) Uani d . 1 . .
H H5A 0.1554 0.5882 0.5416 0.037 Uiso calc R 1 . .
H H5B 0.1521 0.6172 0.3347 0.037 Uiso calc R 1 . .
C C6 0.3256(4) 0.6887(3) 0.5411(5) 0.0310(9) 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'
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Co1 O4 . 3_666 180.0 ?
O4 Co1 O2 . . 88.86(11) ?
O4 Co1 O2 3_666 . 91.14(11) ?
O4 Co1 O2 . 3_666 91.14(11) ?
O4 Co1 O2 3_666 3_666 88.86(11) ?
O2 Co1 O2 . 3_666 180.0 ?
O4 Co1 N1 . 3_666 98.17(10) ?
O4 Co1 N1 3_666 3_666 81.83(10) ?
O2 Co1 N1 . 3_666 97.61(11) ?
O2 Co1 N1 3_666 3_666 82.39(11) ?
O4 Co1 N1 . . 81.83(10) ?
O4 Co1 N1 3_666 . 98.17(10) ?
O2 Co1 N1 . . 82.39(11) ?
O2 Co1 N1 3_666 . 97.61(11) ?
N1 Co1 N1 3_666 . 180.0 ?
C1 O1 H11 . . 108.0 ?
C4 O2 Co1 . . 111.2(2) ?
C4 O2 H12 . . 115.0 ?
Co1 O2 H12 . . 116.9 ?
C6 O4 Co1 . . 116.5(2) ?
C5 N1 C3 . . 112.9(3) ?
C5 N1 C2 . . 113.2(3) ?
C3 N1 C2 . . 110.9(3) ?
C5 N1 Co1 . . 106.5(2) ?
C3 N1 Co1 . . 103.3(2) ?
C2 N1 Co1 . . 109.5(2) ?
O1 C1 C2 . . 106.5(3) ?
O1 C1 H1A . . 110.4 ?
C2 C1 H1A . . 110.4 ?
O1 C1 H1B . . 110.4 ?
C2 C1 H1B . . 110.4 ?
H1A C1 H1B . . 108.6 ?
N1 C2 C1 . . 115.8(3) ?
N1 C2 H2A . . 108.3 ?
C1 C2 H2A . . 108.3 ?
N1 C2 H2B . . 108.3 ?
C1 C2 H2B . . 108.3 ?
H2A C2 H2B . . 107.4 ?
N1 C3 C4 . . 111.3(3) ?
N1 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
N1 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
O2 C4 C3 . . 109.6(3) ?
O2 C4 H4A . . 109.8 ?
C3 C4 H4A . . 109.8 ?
O2 C4 H4B . . 109.8 ?
C3 C4 H4B . . 109.8 ?
H4A C4 H4B . . 108.2 ?
N1 C5 C6 . . 114.9(3) ?
N1 C5 H5A . . 108.5 ?
C6 C5 H5A . . 108.5 ?
N1 C5 H5B . . 108.5 ?
C6 C5 H5B . . 108.5 ?
H5A C5 H5B . . 107.5 ?
O3 C6 O4 . . 123.4(3) ?
O3 C6 C5 . . 117.5(3) ?
O4 C6 C5 . . 119.1(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O4 . 2.046(2) ?
Co1 O4 3_666 2.046(2) ?
Co1 O2 . 2.088(3) ?
Co1 O2 3_666 2.088(3) ?
Co1 N1 3_666 2.172(3) ?
Co1 N1 . 2.172(3) ?
O1 C1 . 1.409(5) ?
O1 H11 . 0.8499 ?
O2 C4 . 1.430(5) ?
O2 H12 . 0.8500 ?
O3 C6 . 1.249(4) ?
O4 C6 . 1.260(4) ?
N1 C5 . 1.476(4) ?
N1 C3 . 1.480(5) ?
N1 C2 . 1.483(5) ?
C1 C2 . 1.512(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.507(5) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.515(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H12 O3 2_646 0.85 1.79 2.632(4) 170.6
O1 H11 O3 2_545 0.85 1.89 2.744(4) 177.5
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Co1 O2 C4 . . . . 75.2(3) ?
O4 Co1 O2 C4 3_666 . . . -104.8(3) ?
O2 Co1 O2 C4 3_666 . . . -1E1(8) ?
N1 Co1 O2 C4 3_666 . . . 173.3(3) ?
N1 Co1 O2 C4 . . . . -6.7(3) ?
O4 Co1 O4 C6 3_666 . . . 4E1(10) ?
O2 Co1 O4 C6 . . . . -88.4(3) ?
O2 Co1 O4 C6 3_666 . . . 91.6(3) ?
N1 Co1 O4 C6 3_666 . . . 174.1(3) ?
N1 Co1 O4 C6 . . . . -5.9(3) ?
O4 Co1 N1 C5 . . . . 8.9(2) ?
O4 Co1 N1 C5 3_666 . . . -171.1(2) ?
O2 Co1 N1 C5 . . . . 98.9(2) ?
O2 Co1 N1 C5 3_666 . . . -81.1(2) ?
N1 Co1 N1 C5 3_666 . . . -9E1(10) ?
O4 Co1 N1 C3 . . . . -110.2(2) ?
O4 Co1 N1 C3 3_666 . . . 69.8(2) ?
O2 Co1 N1 C3 . . . . -20.3(2) ?
O2 Co1 N1 C3 3_666 . . . 159.7(2) ?
N1 Co1 N1 C3 3_666 . . . 15E1(10) ?
O4 Co1 N1 C2 . . . . 131.6(2) ?
O4 Co1 N1 C2 3_666 . . . -48.4(2) ?
O2 Co1 N1 C2 . . . . -138.4(2) ?
O2 Co1 N1 C2 3_666 . . . 41.6(2) ?
N1 Co1 N1 C2 3_666 . . . 4E1(10) ?
C5 N1 C2 C1 . . . . -67.2(4) ?
C3 N1 C2 C1 . . . . 60.8(4) ?
Co1 N1 C2 C1 . . . . 174.1(3) ?
O1 C1 C2 N1 . . . . 179.1(3) ?
C5 N1 C3 C4 . . . . -70.5(4) ?
C2 N1 C3 C4 . . . . 161.4(3) ?
Co1 N1 C3 C4 . . . . 44.2(3) ?
Co1 O2 C4 C3 . . . . 32.5(4) ?
N1 C3 C4 O2 . . . . -53.5(4) ?
C3 N1 C5 C6 . . . . 101.7(4) ?
C2 N1 C5 C6 . . . . -131.4(3) ?
Co1 N1 C5 C6 . . . . -11.0(4) ?
Co1 O4 C6 O3 . . . . -177.0(3) ?
Co1 O4 C6 C5 . . . . 1.1(5) ?
N1 C5 C6 O3 . . . . -174.3(3) ?
N1 C5 C6 O4 . . . . 7.4(5) ?
