The tin sulfates Sn(SO<sub>4</sub>)<sub>2</sub> and Sn2(SO4)3: crystal structures, optical and thermal properties.
Hämmer, Matthias; Netzsch, Philip; Klenner, Steffen; Neuschulz, Kai; Struckmann, Mona; Wickleder, Mathias S.; Daub, Michael; Hillebrecht, Harald; Pöttgen, Rainer; Höppe, Henning A; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12913–12922; doi:10.1039/d1dt02189c

data_7707983
_publ_section_title
;
 The tin sulfates Sn(SO<sub>4</sub>)<sub>2</sub> and Sn2(SO4)3: crystal
 structures, optical and thermal properties.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12913
_journal_page_last               12922
_journal_paper_doi               10.1039/d1dt02189c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'O12 S3 Sn2'
_chemical_formula_sum            'O12 S3 Sn2'
_chemical_formula_weight         525.56
_chemical_name_common            'Tin(II) Tin(IV) Sulfate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                89.007(7)
_cell_angle_beta                 86.381(7)
_cell_angle_gamma                73.344(7)
_cell_formula_units_Z            2
_cell_length_a                   4.8378(9)
_cell_length_b                   8.0990(15)
_cell_length_c                   12.107(2)
_cell_measurement_reflns_used    1602
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      24.992
_cell_measurement_theta_min      2.625
_cell_volume                     453.56(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.625
_exptl_absorpt_coefficient_mu    6.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of G\"ottingen, Germany.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.848
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7516
_exptl_transmission_factor_min   0.5437
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0080P)^2^+2.3601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1326
_reflns_number_total             1602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02189c2.cif
_cod_data_source_block           mo_MH432_A_1_0m
_cod_depositor_comments
'Adding full bibliography for 7707983--7707985.cif.'
_cod_original_cell_volume        453.55(14)
_cod_database_code               7707983
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              78519