Crystal structure of the salt bis(triethanolamine-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')cadmium bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
Ashurov, Jamshid Mengnorovich; Acta Crystallographica Section E 72 (2016) 526–529; doi:10.1107/S2056989016004515

data_2241614
_publ_section_title
;
 Crystal structure of the salt
 bis(triethanolamine-\k^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')cadmium
 bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
;
_journal_coeditor_code           WM5280
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              526
_journal_page_last               529
_journal_paper_doi               10.1107/S2056989016004515
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C6 H15 N1 O3)2] (C9 H6 N O3 S)2'
_chemical_formula_moiety         ' C12 H30 Cd N2 O6 2+, 2(C9 H6 N O3 S -)'
_chemical_formula_sum            'C30 H42 Cd N4 O12 S2'
_chemical_formula_weight         827.20
_chemical_name_systematic
;
Bis(triethanolamine-\k^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')cadmium
bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
;
_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                65.520(5)
_cell_angle_beta                 79.600(4)
_cell_angle_gamma                82.417(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7061(5)
_cell_length_b                   12.2157(5)
_cell_length_c                   14.6159(8)
_cell_measurement_reflns_used    10769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6467
_cell_measurement_theta_min      3.3487
_cell_volume                     1707.60(16)
_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) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14752
_diffrn_reflns_theta_full        75.86
_diffrn_reflns_theta_max         75.86
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.852
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       0.00078(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7001
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0400
_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/[\s^2^(Fo^2^)+(0.0692P)^2^+0.3219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                6533
_reflns_number_total             7001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5280sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1707.59(14)
_cod_database_code               2241614
_cod_database_fobs_code          2241614