Syntheses, Raman spectroscopy and crystal structures of alkali hexafluoridorhenates(IV) revisited
Louis-Jean, James; Mariappan Balasekaran, Samundeeswari; Smith, Dean; Salamat, Ashkan; Pham, Chien Thang; Poineau, Frederic; Acta Crystallographica Section E 74 (2018) 646–649; doi:10.1107/S2056989018005297

data_2242482
_publ_section_title
;
 Syntheses, Raman spectroscopy and crystal structures of alkali
 hexafluoridorhenates(IV) revisited
;
_journal_coeditor_code           WM5432
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              646
_journal_page_last               649
_journal_paper_doi               10.1107/S2056989018005297
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Cs2 [Re F6]'
_chemical_formula_moiety         'F6 Re, 2(Cs)'
_chemical_formula_sum            'Cs2 F6 Re'
_chemical_formula_weight         566.02
_chemical_name_common            Cs2ReF6
_chemical_name_systematic
;
Dicaesium hexafluoridorhenate(IV)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.2680(10)
_cell_length_b                   6.2680(10)
_cell_length_c                   4.9310(10)
_cell_measurement_reflns_used    135
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      32.6305
_cell_measurement_theta_min      3.7551
_cell_volume                     167.77(5)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2683
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    28.830
_exptl_absorpt_correction_T_max  0.15
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    5.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             239
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.684
_refine_diff_density_min         -2.923
_refine_ls_extinction_coef       0.029(2)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0132
_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^)+(0.0181P)^2^+0.1419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                218
_reflns_number_total             218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5432sup1.cif
_cod_data_source_block           SMB_Cs2ReF6_1a
_cod_original_cell_volume        167.77(6)
_cod_database_code               2242482
_shelx_hkl_checksum              28504
_shelx_res_checksum              92008
_cod_database_fobs_code 2242482