The First Example of a Discrete Di(carboxylato)triorganostannate: Tetramethylammonium Triphenylbis(trifluoroacetato)stannate
Ng, S. W.; Kumar Das, V. G.; Acta Crystallographica Section C 53 (1997) 212–213; doi:10.1107/S0108270196012292

data_2005952
_publ_contact_author
;
Assoc. Prof. Seik Weng Ng
Institute of Advanced Studies
University of Malaya
50603 Kuala Lumpur
Malaysia
;
_publ_section_title
;
 The First Example of a Discrete Di(carboxylato)triorganostannate:
 Tetramethylammonium Triphenylbis(trifluoroacetato)stannate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              212
_journal_page_last               213
_journal_paper_doi               10.1107/S0108270196012292
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[(C H3)4 N] + , [Sn (C6 H5)3 (C2 F3 O2)2] -'
_chemical_formula_moiety
'[(CH~3~)~4~N]^+^ [(C~6~H~5~)~3~(C~2~O~2~F~3~)~2~Sn]^-^'
_chemical_formula_sum            'C26 H27 F6 N O4 Sn'
_chemical_formula_weight         650.18
_chemical_name_systematic
;
 Tetramethylammonium bis(trifluoroacetato)triphenylstannate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.700(1)
_cell_length_b                   17.781(1)
_cell_length_c                   19.708(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     5852.1(6)
_computing_cell_refinement       CAD4-VAX/PC
_computing_data_collection       'CAD4-VAX/PC (Enraf-Nonius Delft, 1988)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1988)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) in SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
; DIRDIF94 (Beurskens, Admiraal, Beurskens, Bosman, de Gelder, Isra\"el &
Smits, 1994)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5134
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_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   '\y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2608
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_obs          0.0509
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1310
_refine_ls_wR_factor_obs         0.1168
_reflns_number_observed          3195
_reflns_number_total             5134
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1049.cif
_cod_data_source_block           ipt173
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0717P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005952