Structural transformation between two cubic phases of (NH4)3SnF7
Flerov, Igor; Molokeev, Maxim; Laptash, Natalia; Udovenko, Anatoly; Pogoreltsev, Evgeniy; Melnikova, Svetlana; Misyul, Sergey; Journal of Fluorine Chemistry 179 (2015) 86–; doi:10.1016/j.jfluchem.2015.06.024

data_1529273
_publ_section_title
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 Structural transformation between two cubic phases of (NH4)3SnF7
;
_journal_issue                   0
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              86
_journal_paper_doi               10.1016/j.jfluchem.2015.06.024
_journal_volume                  179
_journal_year                    2015
_chemical_formula_moiety         'F6 Sn, F, 3(H4 N)'
_chemical_formula_sum            'F7 H12 N3 Sn'
_chemical_formula_weight         305.82
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.08660(10)
_cell_length_b                   12.08660(10)
_cell_length_c                   12.08660(10)
_cell_measurement_reflns_used    642
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      41.85
_cell_measurement_theta_min      2.92
_cell_volume                     1765.68(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0068
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81577
_diffrn_reflns_theta_full        41.85
_diffrn_reflns_theta_max         41.85
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_T_max  0.6177
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       formless
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00093(15)
_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   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0259P)^2^+2.1575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                1003
_reflns_number_total             2045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            NH43SnF6F_296K.cif
_cod_data_source_block           296K
_cod_original_sg_symbol_Hall     '-P 2ac 2ab'
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               1529273
_cod_database_fobs_code          1529273