Synthesis and characterization of the first hydrothermally synthesized tin borate Sn2B3O6(OH)
Schönegger, Sandra; Wurst, Klaus; Heymann, Gunter; Schaur, Andreas; Saxer, Andreas; Johrendt, Dirk; Huppertz, Hubert; Journal of Solid State Chemistry 258 (2018) 410–415; doi:10.1016/j.jssc.2017.11.004

data_1561248
_publ_section_title
;
 Synthesis and characterization of the first hydrothermally synthesized
 tin borate Sn2B3O6(OH)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              410
_journal_page_last               415
_journal_paper_doi               10.1016/j.jssc.2017.11.004
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         'B3 H1 O7 Sn2'
_chemical_formula_sum            'B3 H O7 Sn2'
_chemical_formula_weight         382.8137
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.3130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4348(2)
_cell_length_b                   11.0251(4)
_cell_length_c                   13.9644(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.552
_cell_measurement_theta_min      4.715
_cell_volume                     679.84(5)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXTL-2013/1
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30911
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.841
_diffrn_reflns_theta_min         2.358
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    7.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker DIFABS-2014/5)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.740
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   0.7474
_exptl_transmission_factor_min   0.6201
_refine_diff_density_max         0.919
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.7045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3208
_reflns_number_total             3667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-258-410.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'B3 H1 O7 Sn2'
_cod_database_code               1561248
_shelx_estimated_absorpt_t_min   4.715
_shelx_estimated_absorpt_t_max   75.552
_shelx_res_checksum              95716
_shelx_hkl_checksum              88746