Pressure-Induced Crystallization and Characterization of the Tin Borate β-SnB4O7
Knyrim, Johanna S.; Schappacher, Falko M.; Pöttgen, Rainer; Schmedt auf der Günne, Jörn; Johrendt, Dirk; Huppertz, Hubert; Chemistry of Materials 19 (2007) 254–; doi:10.1021/cm061946w

data_4001283
_publ_section_title
;
 Pressure-Induced Crystallization and Characterization of the Tin Borate
 \b-SnB4O7
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              254
_journal_paper_doi               10.1021/cm061946w
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'B4 O7 Sn'
_chemical_formula_sum            'B4 O7 Sn'
_chemical_formula_weight         273.93
_chemical_name_common            \b-Tin-tetraborate
_chemical_name_systematic
; 
 Tin (II) - tetraborate
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.864(2)
_cell_length_b                   4.4480(9)
_cell_length_c                   4.2396(8)
_cell_measurement_reflns_used    1774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      4.6
_cell_volume                     204.87(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;    
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'enCIFer (Allen et al., 2004) and SHELXL97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       \f/\w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2027
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    6.212
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XPREP V6.12, Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         600
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0324
_reflns_number_gt                581
_reflns_number_total             600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm061946wsi20060818_065005.cif
_cod_data_source_block           c:\data\snb4o7\endguelti\b-snb4o7
_cod_original_cell_volume        204.88(7)
_cod_original_sg_symbol_H-M      Pmn2(1)
_cod_database_code               4001283