Phase transition and structures of the twinned low-temperature phases of (Et~4~N)[ReS~4~]
Bernhardt, Eduard; Herbst-Irmer, Regine; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S205322961901725X

data_2021973
_publ_section_title
;
 Phase transition and structures of the twinned low-temperature phases of
 (Et~4~N)[ReS~4~]
;
_journal_coeditor_code           EF3002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961901725X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C8 H20 N) [Re S4]'
_chemical_formula_moiety         'C8 H20 N +, Re S4 -'
_chemical_formula_sum            'C8 H20 N Re S4'
_chemical_formula_weight         444.69
_chemical_name_systematic
;
Tetraethylammonium tetrathiorhenate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
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_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2016)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2016)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2001)
;
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;
SHELXL2018 (Sheldrick, 2015)
;
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;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      109.9(3)
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_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type
'Oxford Diffraction Gemini E Ultra diffractometer with an EOS CCD camera'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube Enhanced (Mo)'
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_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        26.400
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_diffrn_reflns_theta_min         1.853
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_exptl_absorpt_correction_T_max  0.351
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2013), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       prism
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_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9707
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_refine_ls_R_factor_gt           0.0283
_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^)+(0.0080P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0481
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3002sup1.cif
_cod_data_source_block           Ib
_cod_original_cell_volume        6534.5(19)
_cod_database_code               2021973
_cod_database_fobs_code          2021973
_shelx_hkl_checksum              72577
_shelx_res_checksum              26131