Tetramethylammonium Bis(coumarin-3-carboxylato)triphenylstannate Ethanol Solvate
Ng, Seik Weng; Kumar Das, V.G.; Acta Crystallographica Section C 53 (1997) 1034–1036; doi:10.1107/S0108270197004307

data_2006428
_publ_contact_author
;
      Assoc. Prof. Seik Weng Ng
      Institute of Advanced Studies
      University of Malaya
      50603 Kuala Lumpur
      Malaysia
;
_publ_section_title
;
 Tetramethylammonium Bis(coumarin-3-carboxylato)triphenylstannate
 Ethanol Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1034
_journal_page_last               1036
_journal_paper_doi               10.1107/S0108270197004307
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'(C4 H12 N) [Sn (C6 H5)3 (C10 H5 O4)2] , C2 H6 O'
_chemical_formula_moiety
'[(CH~3~)~4~N][Sn(C~6~H~5~)~3~(C~10~H~5~O~4~)~2~] , C~2~H~5~OH'
_chemical_formula_sum            'C44 H43 N O9 Sn'
_chemical_formula_weight         848.48
_chemical_name_systematic
;
 Tetramethylammonium Bis(coumarin-3-carboxylato)triphenylstannate
 Ethanol Solvate
;
_space_group_IT_number           64
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_cell_angle_gamma                90.00
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_cell_length_c                   11.8195(5)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      12
_cell_volume                     8291.6(7)
_computing_cell_refinement       'CAD-4 VAX/PC (Enraf-Nonius Delft, 1988)'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius Delft, 1988)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) in SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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  0.0396
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5631
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_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    0.671
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_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Irregular block'
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'H-atom treatment: riding model, U(H) = 1.5U~eq~(C,O).'
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_obs          .0355
_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^)+(0.0546P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0991
_refine_ls_wR_factor_obs         .0890
_reflns_number_observed          2449
_reflns_number_total             3725
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1052.cif
_cod_data_source_block           a
_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^)+(0.0546P)^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^)+(0.0546P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8291.5(7)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2006428