Supramolecular association <i>via</i> Sb···S and C—H···S interactions in dimeric <i>tris</i>(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-<i>S</i>,<i>S</i>')antimony(III): an approach to overcome the concept of steric bulk on such interactions
Chauhan, H. P. S.; Carpenter, Jaswant; Acta Crystallographica Section B 69 (2013) 613–620; doi:10.1107/S2052519213029618

data_2105686
_publ_section_title
;
 Supramolecular association <i>via</i> Sb&#x00B7;&#x00B7;&#x00B7;S and
 C---H&#x00B7;&#x00B7;&#x00B7;S interactions in dimeric
 <i>tris</i>(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-<i>S</i>,<i>S</i>')antimony(III):
 an approach to overcome the concept of steric bulk on such interactions
;
_journal_coeditor_code           BP5059
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              613
_journal_page_last               620
_journal_paper_doi               10.1107/S2052519213029618
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'C9 H18 N3 S6 Sb'
_chemical_formula_weight         482.37
_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                99.886(5)
_cell_angle_beta                 96.852(5)
_cell_angle_gamma                94.714(5)
_cell_formula_units_Z            4
_cell_length_a                   10.8746(8)
_cell_length_b                   11.2843(7)
_cell_length_c                   15.0197(7)
_cell_measurement_reflns_used    7299
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8226
_cell_measurement_theta_min      3.0337
_cell_volume                     1792.8(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_av_sigmaI/netI    0.1276
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         8.475
_refine_diff_density_min         -4.808
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.422
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.422
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1432
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3653
_refine_ls_wR_factor_ref         0.4007
_reflns_number_gt                4452
_reflns_number_total             6292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5059.cif
_cod_data_source_block           I
_cod_original_cell_volume        1792.81(19)
_cod_database_code               2105686