Tetramethylammonium chlorodiphenylthiocyanatoantimonate(III)
Artali, Roberto; Bombieri, Gabriella; Bertazzi, Nuccio; Acta Crystallographica Section E 61 (2005) m2733–m2735; doi:10.1107/S1600536805038870

data_2207619
_publ_section_title
;
 Tetramethylammonium chlorodiphenylthiocyanatoantimonate(III)
;
_journal_coeditor_code           NG6252
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2733
_journal_page_last               m2735
_journal_paper_doi               10.1107/S1600536805038870
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C4 H12 N) [Sb (C6 H5)2 Cl (N C S)]'
_chemical_formula_moiety         'C4 H12 N + , C12 H10 Cl N C S Sb - '
_chemical_formula_sum            'C17 H22 Cl N2 S Sb'
_chemical_formula_weight         443.65
_chemical_melting_point          144.0(10)
_chemical_name_common
'Tetramethylammonium chlorodiphenylthiocyanatoantimonate(III)'
_chemical_name_systematic
;
Tetramethylammonium chlorodiphenylthiocyanatoantimonate(III)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                112.05(2)
_cell_angle_beta                 92.83(3)
_cell_angle_gamma                86.44(3)
_cell_formula_units_Z            4
_cell_length_a                   11.245(2)
_cell_length_b                   12.354(3)
_cell_length_c                   15.226(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3.21
_cell_volume                     1955.9(8)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD-4, PSI and EAC in CAD-4 EXPRESS'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7524
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scan (North <i>et al.</i>,  1968)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.696
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+3.4332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                6983
_reflns_number_total             7175
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6252.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207619