[SnF(bipy)(H2O)]2[SnF6], a mixed-valent inorganic tin(II)–tin(IV) compound
Röwekamp-Krugley, Natalia; Reuter, Hans; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024007400

data_2023235
_publ_section_title
;
 [SnF(bipy)(H2O)]2[SnF6], a mixed-valent inorganic tin(II)--tin(IV)
 compound
;
_journal_coeditor_code           OI2009
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024007400
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Sn F (C10 H8 N2) (H2 O1)]2 [Sn F6]'
_chemical_formula_moiety         '2(C10 H10 F1 N2 O1 Sn +), F6 Sn 2-'
_chemical_formula_sum            'C20 H20 F8 N4 O2 Sn3'
_chemical_formula_weight         856.47
_chemical_name_systematic
;
Bis[aqua(2,2'-bipyridine)fluoridotin(II)] hexafluoridotin(IV)
;
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.073(2)
_cell_angle_beta                 98.474(2)
_cell_angle_gamma                100.644(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4579(4)
_cell_length_b                   8.4601(5)
_cell_length_c                   9.8864(6)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.48
_cell_volume                     599.06(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006), Mercury (Macrae <i>et al.</i>
(2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_description       plate
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.693
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0240P)^2^+0.4078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                2611
_reflns_number_total             2864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oi2009.cif
_cod_data_source_block           I
_cod_database_code               2023235
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.864
_shelx_hkl_checksum              20305
_shelx_res_checksum              20925