Bis(2-carboxyquinolinium) hexachloridostannate(IV) dihydrate
Benhamada, Mohamed Siradj Eddine; Benlatreche, Tarek; Ghallab, Rochdi; Dénès, George; Merazig, Hocine; IUCrData 9 (2024) x240826–; doi:10.1107/S2414314624008265

data_1572444
_publ_section_title
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 Bis(2-carboxyquinolinium) hexachloridostannate(IV) dihydrate
;
_journal_coeditor_code           WM4218
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x240826
_journal_paper_doi               10.1107/S2414314624008265
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '(C10 H8 N O2) [Sn Cl6], 2H2 O'
_chemical_formula_moiety         '2(C10 H8 N O2 +), Cl6 Sn 2-, 2(H2 O)'
_chemical_formula_sum            'C20 H20 Cl6 N2 O6 Sn'
_chemical_formula_weight         715.77
_chemical_name_systematic
;
Bis(2-carboxyquinolinium) hexachloridostannate(IV) dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                108.101(2)
_cell_angle_beta                 99.515(2)
_cell_angle_gamma                99.749(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3220(4)
_cell_length_b                   9.2704(4)
_cell_length_c                   9.4248(4)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      48.22
_cell_measurement_theta_min      3.70
_cell_volume                     662.46(5)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve 1.5 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19467
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         4.782
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al</i>., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       plate
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+0.3169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                3199
_reflns_number_total             3262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4218.cif
_cod_data_source_block           I
_cod_database_code               1572444
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.882
_shelx_hkl_checksum              86216
_shelx_res_checksum              9791