2,3-Dimethylquinoxalinediium hexabromidostannate(IV) trihydrate
Ali, Basem Fares; Al-Far, Rawhi; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2102–m2103; doi:10.1107/S1600536807032771

data_2214724
_publ_section_title
;
 2,3-Dimethylquinoxalinediium hexabromidostannate(IV) trihydrate
;
_journal_coeditor_code           HK2278
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2102
_journal_page_last               m2103
_journal_paper_doi               10.1107/S1600536807032771
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C10 H12 N2) [Sn Br6], 3H2 O'
_chemical_formula_moiety         'C10 H12 N2 2+, Br6 Sn 2-, 3(H2 O)'
_chemical_formula_sum            'C10 H18 Br6 N2 O3 Sn'
_chemical_formula_weight         812.37
_chemical_name_common            '(2,3-DMQH2).(SnBr6) 3 (H2O)'
_chemical_name_systematic
;
 2,3-Dimethylquinoxalinediium hexabromostannate(IV) trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.599(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.898(3)
_cell_length_b                   13.620(5)
_cell_length_c                   16.098(6)
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      27.8760
_cell_measurement_theta_min      1.3011
_cell_volume                     2109.3(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      84(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD diffractometer'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27021
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    12.586
_exptl_absorpt_correction_T_max  0.2765
_exptl_absorpt_correction_T_min  0.0547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Shape Tracing Software'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0478P)^2^+7.0300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                4210
_reflns_number_total             4633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2278.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214724
_cod_database_fobs_code          2214724