8-Methylaminoquinolinium Salts of Tetrachlorodimethylstannate(IV) and Tetrachlorodiphenylstannate(IV)
Hazell, Alan; Khoo, Lian Ee; Ouyang, Jiexiang; Rausch, Bernhard J.; Tavares, Zara Miravent; Acta Crystallographica Section C 54 (1998) 728–732; doi:10.1107/S0108270198000626

data_2007317
_publ_section_title
;
 8-Methylaminoquinolinium Salts of Tetrachlorodimethylstannate(IV) and
 Tetrachlorodiphenylstannate(IV)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              728
_journal_page_last               732
_journal_paper_doi               10.1107/S0108270198000626
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C10 H11 N2)2 [Sn Cl4 (C6 H5)2]'
_chemical_formula_moiety         '2(C10 H11 N2) , C12 H10 Cl4 Sn'
_chemical_formula_sum            'C32 H32 Cl4 N4 Sn'
_chemical_formula_weight         733.13
_chemical_melting_point          433(2)
_chemical_name_systematic
;
bis(8-methylaminoquinolinium) diphenyltetrachlorostannate(IV)
;
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 92.6410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7689(6)
_cell_length_b                   12.0870(5)
_cell_length_c                   18.7926(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.1
_cell_volume                     3124.2(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and KRYSTAL'
_computing_structure_solution
'SIR92 (Altomare et al., 1994) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21740
_diffrn_reflns_reduction_process 21740
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   'numerical (XPREP; Siemens, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       35.E1(4)
_refine_ls_extinction_method
'B-C type 1, Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.198
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .020
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .033
_reflns_number_observed          3600
_reflns_number_total             4104
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1224.cif
_cod_data_source_block           ear2
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_chemical_melting_point' value '431-435 K' was changed to '433(2)' -
the average value was taken and precision was
estimated.

'_atom_site_thermal_displace_type' tag value 'Uij' was
replaced with 'Uani' value 22 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '431-435 K' was changed to '433(2)' -
the average value was taken and precision was estimated.

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 'w =
1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C32 H32 N4 Cl4 Sn'
_cod_database_code               2007317
_cod_database_fobs_code          2007317