Tris(morpholine-4-dithiocarboxylato-κ^2^<i>S</i>,<i>S</i>')antimony(III)
Jun Zhai; Handong Yin; Daqi Wang; Acta Crystallographica Section E 63 (2007) m2989–m2989; doi:10.1107/S1600536807056516

data_2216202
_publ_section_title
;
 Tris(morpholine-4-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')antimony(III)
;
_journal_coeditor_code           AT2460
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2989
_journal_page_last               m2989
_journal_paper_doi               10.1107/S1600536807056516
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sb (C5 H8 N O S2)3]'
_chemical_formula_moiety         'C15 H24 N3 O3 S6 Sb'
_chemical_formula_sum            'C15 H24 N3 O3 S6 Sb'
_chemical_formula_weight         608.48
_chemical_name_systematic
;
Tris(morpholine-4-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')antimony(III)
;
_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                 94.734(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8891(13)
_cell_length_b                   20.009(2)
_cell_length_c                   9.0073(9)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.487
_cell_volume                     2315.0(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11465
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4056
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2716
_reflns_number_total             4056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2460.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216202
_cod_database_fobs_code          2216202