Tetraethylammonium Bis(isothiocyanato)triphenylstannate
Cox, P. J.; Wardell, J. L.; Acta Crystallographica Section C 52 (1996) 317–319; doi:10.1107/S0108270195009437

data_2004478
_publ_section_title
;
 Tetraethylammonium Bis(isothiocyanato)triphenylstannate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              317
_journal_page_last               319
_journal_paper_doi               10.1107/S0108270195009437
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C28 H35 N3 S2 Sn'
_chemical_formula_structural     '[N(C2H5)4][Sn(C6H5)3(NCS)2]'
_chemical_formula_sum            'C28 H35 N3 S2 Sn'
_chemical_formula_weight         596.40
_chemical_melting_point          201.5(5)
_chemical_name_systematic
;
Tetraethylammonium Bis(isothiocyanato)triphenylstannate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.933(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.273(5)
_cell_length_b                   9.931(7)
_cell_length_c                   19.1975(15)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.14
_cell_volume                     2884(2)
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       ' Delft Instruments FAST'
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5976
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.49
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    'H atoms refined as riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.050
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0657P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1109
_refine_ls_wR_factor_obs         0.1093
_reflns_number_observed          1923
_reflns_number_total             2152
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1025.cif
_cod_data_source_block           cox
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '201-202K' was changed to '201.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004478