Bis(3-carboxyanilinium) hexafluorostannate(IV)
Bouacida, Sofiane; Merazig, Hocine; Beghidja, Adel; Beghidja, Chahrazed; Acta Crystallographica Section E 61 (2005) m577–m579; doi:10.1107/S160053680500512X

data_2205208
_publ_section_title
;
 Bis(3-carboxyanilinium) hexafluorostannate(IV)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m577
_journal_page_last               m579
_journal_paper_doi               10.1107/S160053680500512X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C7 H8 N O2)2 [Sn F6]'
_chemical_formula_moiety         '2C7 H8 N O2 +, Sn F6 2-'
_chemical_formula_structural     '((N H3) C6 H4 C O O H)2 Sn F6'
_chemical_formula_sum            'C14 H16 F6 N2 O4 Sn'
_chemical_formula_weight         508.98
_chemical_name_common
'Bis(3-carboxyanilinium) hexafluorostannate(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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 103.743(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   22.2660(5)
_cell_length_b                   10.6580(5)
_cell_length_c                   7.4920(5)
_cell_measurement_reflns_used    8090
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      1.88
_cell_volume                     1727.03(15)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics
'ORTEP-3 (Farrugia,1997), PLATON (Spek, 2003)and ATOMS (Dowty, 1995)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8090
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.658
_refine_diff_density_min         -1.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.062P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                2291
_reflns_number_total             2517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6183.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205208