Synthesis and characterization of ASnF3 (A=Na+, K+, Rb+, Cs+)
Thao Tran, T.; Shiv Halasyamani, P.; Journal of Solid State Chemistry 210 (2014) 213–218; doi:10.1016/j.jssc.2013.11.025

data_1562485
_publ_section_title
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 Synthesis and characterization of ASnF3 (A=Na+, K+, Rb+, Cs+)
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_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              213
_journal_page_last               218
_journal_paper_doi               10.1016/j.jssc.2013.11.025
_journal_volume                  210
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_sum            'F3 Rb Sn'
_chemical_formula_weight         261.16
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.2329(16)
_cell_length_b                   13.580(3)
_cell_length_c                   14.916(3)
_cell_measurement_reflns_used    5376
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.025
_cell_measurement_theta_min      2.037
_cell_volume                     1651.4(6)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v5.10 (G.M. Sheldrick, 1997)'
_computing_structure_solution    'SHELXS v5.10 (G.M. Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8531
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.037
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    17.794
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.2679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.12A'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.884
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                2677
_reflns_number_total             2907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-210-213.cif
_cod_data_source_block           RbSnF3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_cell_volume        1651.3(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1562485