High-temperature monoclinic α-SrHfF~6~, and isostructural α-SrZrF~6~: associating Hf~2~F~12~ bipolyhedra and SrF~8~ snub disphenoids
Laval, Jean-Paul; Mayet, Richard; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618001110

data_2021000
_publ_section_title
;
 High-temperature monoclinic \a-SrHfF~6~, and isostructural \a-SrZrF~6~:
 associating Hf~2~F~12~ bipolyhedra and SrF~8~ snub disphenoids
;
_journal_coeditor_code           OV3104
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618001110
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Sr Hf F6'
_chemical_formula_sum            'F12 Hf2 Sr2'
_chemical_formula_weight         760.22
_chemical_name_systematic
;
Strontium hafnium hexafluoride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.36(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9762(10)
_cell_length_b                   5.9949(10)
_cell_length_c                   14.426(3)
_cell_measurement_reflns_used    12266
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.241
_cell_measurement_theta_min      4.835
_cell_volume                     509.96(18)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg, 1992)
;
_computing_data_collection
;
COLLECT (Nonius, 2004)
;
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS96 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12266
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.421
_diffrn_reflns_theta_min         4.835
_exptl_absorpt_coefficient_mu    30.833
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.951
_exptl_crystal_description       spheroidal
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.808
_refine_ls_extinction_coef       0.00155(16)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+1.1913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0361
_reflns_number_gt                1052
_reflns_number_total             1160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3104sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021000
_cod_database_fobs_code 2021000