Crystal structure of the salt bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')cobalt(II) bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
Ashurov, Jamshid M.; Obidova, Nodira J.; Abdireymov, Hudaybergen B.; Ibragimov, Bakhtiyar T.; Acta Crystallographica Section E 72 (2016) 420–423; doi:10.1107/S2056989016002930

data_2241583
_publ_section_title
;
 Crystal structure of the salt
 bis(triethanolamine-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')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-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')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       '\w 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/[\s^2^(Fo^2^)+(0.0899P)^2^+0.4878P] where P=(Fo^2^+2Fc^2^)/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
_cod_database_fobs_code          2241583