#------------------------------------------------------------------------------
#$Date: 2016-02-25 03:31:27 +0100 (jue 25 de feb de 2016) $
#$Revision: 176879 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/15/2241583.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_2241583
loop_
_publ_author_name
'Ashurov, Jamshid M.'
'Obidova, Nodira J.'
'Abdireymov, Hudaybergen B.'
'Ibragimov, Bakhtiyar T.'
_publ_section_title
;
 Crystal structure of the salt
 bis(triethanolamine-κ³N,O,O')cobalt(II)
 bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
;
_journal_coeditor_code           PJ2027
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              420
_journal_page_last               423
_journal_paper_doi               10.1107/S2056989016002930
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (C6 H15 N O3)2] (C9 H6 N O3 S)2'
_chemical_formula_moiety         'C12 H30 Co N2 O6 2+, 2(C9 H6 N O3 S -)'
_chemical_formula_sum            'C30 H42 Co N4 O12 S2'
_chemical_formula_weight         773.73
_chemical_name_systematic
;
Bis(triethanolamine-κ³N,O,O')cobalt(II)
bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.513(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6953(6)
_cell_length_b                   9.7043(3)
_cell_length_c                   12.1311(4)
_cell_measurement_reflns_used    1414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.2689
_cell_measurement_theta_min      3.6846
_cell_volume                     1710.93(11)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7096
_diffrn_reflns_theta_full        75.79
_diffrn_reflns_theta_max         75.79
_diffrn_reflns_theta_min         5.48
_diffrn_standards_interval_time  14.2300
_diffrn_standards_number         2871
_exptl_absorpt_coefficient_mu    5.658
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK in CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0605
_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)+(0.0899P)²+0.4878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                2693
_reflns_number_total             3487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pj2027sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1710.94(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241583
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_symmetry_multiplicity
Co Co1 1.0000 0.0000 1.0000 0.0321(2) Uani d SD 1 2
S S1 1.42643(10) 0.51313(12) 1.23063(9) 0.0613(3) Uani d . 1 1
O O4 1.09939(16) -0.1150(3) 1.1029(2) 0.0405(6) Uani d D 1 1
H H4 1.1359(16) -0.175(3) 1.078(2) 0.061 Uiso d D 1 1
O O2 1.21319(18) 0.7409(3) 1.0090(3) 0.0511(7) Uani d . 1 1
O O5 0.92168(17) 0.0172(2) 1.1309(2) 0.0397(6) Uani d D 1 1
H H5 0.8630(7) 0.025(4) 1.130(2) 0.060 Uiso d D 1 1
C C4 1.3618(3) 0.3107(6) 0.8983(4) 0.0640(12) Uani d . 1 1
H H4A 1.3469 0.2728 0.8275 0.077 Uiso calc R 1 1
N N2 1.07355(19) 0.1681(3) 1.0879(2) 0.0354(6) Uani d . 1 1
O O6 1.1297(3) 0.4967(3) 0.9585(3) 0.0719(11) Uani d . 1 1
H H6 1.1537 0.5703 0.9793 0.108 Uiso calc R 1 1
O O3 1.25064(18) 0.9228(3) 0.9142(3) 0.0593(8) Uani d . 1 1
O O1 1.4058(3) 0.7837(3) 1.1993(3) 0.0715(9) Uani d . 1 1
N N1 1.3885(2) 0.6444(3) 1.0445(3) 0.0432(7) Uani d . 1 1
C C11 1.0861(3) 0.2771(4) 1.0053(3) 0.0455(9) Uani d . 1 1
H H11A 1.0256 0.3054 0.9693 0.055 Uiso calc R 1 1
H H11B 1.1176 0.2363 0.9484 0.055 Uiso calc R 1 1
C C1 1.4051(2) 0.4195(4) 1.1068(3) 0.0441(8) Uani d . 1 1
C C9 1.2684(2) 0.8119(4) 0.9634(3) 0.0437(8) Uani d . 1 1
C C10 1.1382(3) 0.4043(4) 1.0483(3) 0.0507(9) Uani d . 1 1
H H10A 1.1122 0.4435 1.1102 0.061 Uiso calc R 1 1
H H10B 1.2024 0.3826 1.0731 0.061 Uiso calc R 1 1
C C6 1.3850(2) 0.5060(4) 1.0156(3) 0.0405(8) Uani d . 1 1
C C13 1.1640(3) 0.1118(4) 1.1391(4) 0.0535(10) Uani d . 1 1
H H13A 1.1899 0.1712 1.2002 0.064 Uiso calc R 1 1
H H13B 1.2056 0.1126 1.0841 0.064 Uiso calc R 1 1
C C15 1.0160(3) 0.2213(4) 1.1688(3) 0.0464(9) Uani d . 1 1
H H15A 0.9732 0.2890 1.1321 0.056 Uiso calc R 1 1
H H15B 1.0551 0.2672 1.2292 0.056 Uiso calc R 1 1
C C8 1.3671(3) 0.7592(4) 0.9693(4) 0.0500(10) Uani d . 1 1
H H8A 1.3771 0.7314 0.8952 0.060 Uiso calc R 1 1
H H8B 1.4092 0.8341 0.9928 0.060 Uiso calc R 1 1
C C7 1.4049(3) 0.6711(5) 1.1570(4) 0.0520(10) Uani d . 1 1
C C12 1.1576(3) -0.0320(5) 1.1821(4) 0.0542(11) Uani d D 1 1
H H12A 1.2186 -0.0725 1.1962 0.065 Uiso calc R 1 1
H H12B 1.1329 -0.0298 1.2520 0.065 Uiso calc R 1 1
C C3 1.3811(3) 0.2232(5) 0.9886(4) 0.0628(12) Uani d . 1 1
H H3 1.3783 0.1283 0.9781 0.075 Uiso calc R 1 1
C C5 1.3638(3) 0.4522(5) 0.9094(3) 0.0522(10) Uani d . 1 1
H H5A 1.3512 0.5095 0.8475 0.063 Uiso calc R 1 1
C C2 1.4045(3) 0.2764(4) 1.0941(4) 0.0540(10) Uani d . 1 1
H H2 1.4195 0.2186 1.1552 0.065 Uiso calc R 1 1
C C14 0.9626(3) 0.1087(4) 1.2162(3) 0.0480(9) Uani d D 1 1
H H14A 1.0035 0.0572 1.2714 0.058 Uiso calc R 1 1
H H14B 0.9148 0.1495 1.2530 0.058 Uiso calc R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Co1 O4 . 3_757 179.9990(10)
O4 Co1 O5 . 3_757 89.79(10)
O4 Co1 O5 3_757 3_757 90.21(10)
O4 Co1 O5 . . 90.21(10)
O4 Co1 O5 3_757 . 89.79(10)
O5 Co1 O5 3_757 . 180.00(14)
O4 Co1 N2 . 3_757 98.40(10)
O4 Co1 N2 3_757 3_757 81.60(10)
O5 Co1 N2 3_757 3_757 81.74(10)
O5 Co1 N2 . 3_757 98.26(10)
O4 Co1 N2 . . 81.60(10)
O4 Co1 N2 3_757 . 98.40(10)
O5 Co1 N2 3_757 . 98.26(10)
O5 Co1 N2 . . 81.74(10)
N2 Co1 N2 3_757 . 180.0
C1 S1 C7 . . 91.15(19)
C12 O4 Co1 . . 113.2(2)
C12 O4 H4 . . 105.5(16)
Co1 O4 H4 . . 124.2(16)
C14 O5 Co1 . . 112.2(2)
C14 O5 H5 . . 105.9(15)
Co1 O5 H5 . . 130.5(18)
C5 C4 C3 . . 122.3(4)
C5 C4 H4A . . 118.8
C3 C4 H4A . . 118.8
C15 N2 C13 . . 114.6(3)
C15 N2 C11 . . 109.8(3)
C13 N2 C11 . . 110.5(3)
C15 N2 Co1 . . 107.4(2)
C13 N2 Co1 . . 106.3(2)
C11 N2 Co1 . . 108.0(2)
C10 O6 H6 . . 109.5
C7 N1 C6 . . 115.3(3)
C7 N1 C8 . . 118.2(3)
C6 N1 C8 . . 126.1(3)
N2 C11 C10 . . 117.2(3)
N2 C11 H11A . . 108.0
C10 C11 H11A . . 108.0
N2 C11 H11B . . 108.0
C10 C11 H11B . . 108.0
H11A C11 H11B . . 107.2
C6 C1 C2 . . 121.1(4)
C6 C1 S1 . . 111.2(3)
C2 C1 S1 . . 127.6(3)
O3 C9 O2 . . 125.8(3)
O3 C9 C8 . . 116.4(3)
O2 C9 C8 . . 117.8(3)
O6 C10 C11 . . 105.9(3)
O6 C10 H10A . . 110.6
C11 C10 H10A . . 110.6
O6 C10 H10B . . 110.6
C11 C10 H10B . . 110.6
H10A C10 H10B . . 108.7
C5 C6 C1 . . 120.5(4)
C5 C6 N1 . . 126.6(4)
C1 C6 N1 . . 112.9(3)
N2 C13 C12 . . 112.9(3)
N2 C13 H13A . . 109.0
C12 C13 H13A . . 109.0
N2 C13 H13B . . 109.0
C12 C13 H13B . . 109.0
H13A C13 H13B . . 107.8
N2 C15 C14 . . 112.4(3)
N2 C15 H15A . . 109.1
C14 C15 H15A . . 109.1
N2 C15 H15B . . 109.1
C14 C15 H15B . . 109.1
H15A C15 H15B . . 107.9
N1 C8 C9 . . 113.8(3)
N1 C8 H8A . . 108.8
C9 C8 H8A . . 108.8
N1 C8 H8B . . 108.8
C9 C8 H8B . . 108.8
H8A C8 H8B . . 107.7
O1 C7 N1 . . 125.6(4)
O1 C7 S1 . . 125.2(3)
N1 C7 S1 . . 109.2(3)
O4 C12 C13 . . 110.6(3)
O4 C12 H12A . . 109.5
C13 C12 H12A . . 109.5
O4 C12 H12B . . 109.5
C13 C12 H12B . . 109.5
H12A C12 H12B . . 108.1
C2 C3 C4 . . 120.1(5)
C2 C3 H3 . . 120.0
C4 C3 H3 . . 120.0
C4 C5 C6 . . 117.7(4)
C4 C5 H5A . . 121.1
C6 C5 H5A . . 121.1
C3 C2 C1 . . 118.2(4)
C3 C2 H2 . . 120.9
C1 C2 H2 . . 120.9
O5 C14 C15 . . 111.2(3)
O5 C14 H14A . . 109.4
C15 C14 H14A . . 109.4
O5 C14 H14B . . 109.4
C15 C14 H14B . . 109.4
H14A C14 H14B . . 108.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O4 . 2.097(2)
Co1 O4 3_757 2.097(2)
Co1 O5 3_757 2.101(3)
Co1 O5 . 2.101(3)
Co1 N2 3_757 2.151(3)
Co1 N2 . 2.151(3)
S1 C1 . 1.744(4)
S1 C7 . 1.779(5)
O4 C12 . 1.436(5)
O4 H4 . 0.875(9)
O2 C9 . 1.254(4)
O5 C14 . 1.427(4)
O5 H5 . 0.863(9)
C4 C5 . 1.380(7)
C4 C3 . 1.382(7)
C4 H4A . 0.9300
N2 C15 . 1.480(4)
N2 C13 . 1.486(5)
N2 C11 . 1.487(5)
O6 C10 . 1.401(5)
O6 H6 . 0.8200
O3 C9 . 1.239(5)
O1 C7 . 1.207(5)
N1 C7 . 1.374(5)
N1 C6 . 1.387(5)
N1 C8 . 1.445(5)
C11 C10 . 1.505(5)
C11 H11A . 0.9700
C11 H11B . 0.9700
C1 C6 . 1.386(5)
C1 C2 . 1.398(6)
C9 C8 . 1.529(5)
C10 H10A . 0.9700
C10 H10B . 0.9700
C6 C5 . 1.382(5)
C13 C12 . 1.498(6)
C13 H13A . 0.9700
C13 H13B . 0.9700
C15 C14 . 1.509(5)
C15 H15A . 0.9700
C15 H15B . 0.9700
C8 H8A . 0.9700
C8 H8B . 0.9700
C12 H12A . 0.9700
C12 H12B . 0.9700
C3 C2 . 1.374(6)
C3 H3 . 0.9300
C5 H5A . 0.9300
C2 H2 . 0.9300
C14 H14A . 0.9700
C14 H14B . 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
O4 H4 O2 1_545 0.88(3) 1.71(3) 2.572(4) 166(3)
O5 H5 O3 3_767 0.864(12) 1.752(17) 2.577(4) 159(3)
O6 H6 O2 . 0.82 1.88 2.697(4) 173
C8 H8A O1 4_575 0.97 2.48 3.432(6) 167
C12 H12B O6 4_566 0.97 2.53 3.455(6) 159
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
O4 Co1 O4 C12 3_757 -139(11)
O5 Co1 O4 C12 3_757 103.4(3)
O5 Co1 O4 C12 . -76.6(3)
N2 Co1 O4 C12 3_757 -175.0(3)
N2 Co1 O4 C12 . 5.0(3)
O4 Co1 O5 C14 . 72.2(2)
O4 Co1 O5 C14 3_757 -107.8(2)
O5 Co1 O5 C14 3_757 -141.4(8)
N2 Co1 O5 C14 3_757 170.7(2)
N2 Co1 O5 C14 . -9.3(2)
O4 Co1 N2 C15 . -105.4(2)
O4 Co1 N2 C15 3_757 74.6(2)
O5 Co1 N2 C15 3_757 166.0(2)
O5 Co1 N2 C15 . -14.0(2)
N2 Co1 N2 C15 3_757 -5(14)
O4 Co1 N2 C13 . 17.6(2)
O4 Co1 N2 C13 3_757 -162.4(2)
O5 Co1 N2 C13 3_757 -70.9(3)
O5 Co1 N2 C13 . 109.1(3)
N2 Co1 N2 C13 3_757 118(14)
O4 Co1 N2 C11 . 136.3(2)
O4 Co1 N2 C11 3_757 -43.7(2)
O5 Co1 N2 C11 3_757 47.7(2)
O5 Co1 N2 C11 . -132.3(2)
N2 Co1 N2 C11 3_757 -123(13)
C15 N2 C11 C10 . 64.6(4)
C13 N2 C11 C10 . -62.7(4)
Co1 N2 C11 C10 . -178.6(3)
C7 S1 C1 C6 . 1.4(3)
C7 S1 C1 C2 . -177.0(4)
N2 C11 C10 O6 . -172.3(4)
C2 C1 C6 C5 . 0.1(6)
S1 C1 C6 C5 . -178.4(3)
C2 C1 C6 N1 . 179.6(3)
S1 C1 C6 N1 . 1.1(4)
C7 N1 C6 C5 . 175.5(4)
C8 N1 C6 C5 . 2.5(6)
C7 N1 C6 C1 . -4.1(5)
C8 N1 C6 C1 . -177.1(3)
C15 N2 C13 C12 . 80.4(4)
C11 N2 C13 C12 . -154.9(3)
Co1 N2 C13 C12 . -38.0(4)
C13 N2 C15 C14 . -83.1(4)
C11 N2 C15 C14 . 151.8(3)
Co1 N2 C15 C14 . 34.7(4)
C7 N1 C8 C9 . -77.0(5)
C6 N1 C8 C9 . 95.8(4)
O3 C9 C8 N1 . 169.0(4)
O2 C9 C8 N1 . -10.3(5)
C6 N1 C7 O1 . -176.0(4)
C8 N1 C7 O1 . -2.4(6)
C6 N1 C7 S1 . 4.9(4)
C8 N1 C7 S1 . 178.5(3)
C1 S1 C7 O1 . 177.4(4)
C1 S1 C7 N1 . -3.5(3)
Co1 O4 C12 C13 . -26.9(4)
N2 C13 C12 O4 . 44.2(5)
C5 C4 C3 C2 . -0.9(7)
C3 C4 C5 C6 . -0.7(7)
C1 C6 C5 C4 . 1.1(6)
N1 C6 C5 C4 . -178.4(4)
C4 C3 C2 C1 . 2.0(6)
C6 C1 C2 C3 . -1.6(6)
S1 C1 C2 C3 . 176.6(3)
Co1 O5 C14 C15 . 30.8(4)
N2 C15 C14 O5 . -44.5(4)

_cod_database_fobs_code 2241583
