Crystal chemistry of anion-excess ReO~3~-related phases. III. γ-ZrF~4~, a high-pressure form of zirconium tetrafluoride, and a comparison of <i>MX</i>~4~ structure types
Laval, Jean-Paul; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614014338

data_2019609
_publ_section_title
;
 Crystal chemistry of anion-excess ReO~3~-related phases. III. \g-ZrF~4~,
 a high-pressure form of zirconium tetrafluoride, and a comparison of
 <i>MX</i>~4~ structure types
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614014338
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Zr F4'
_chemical_formula_moiety         'F4 Zr'
_chemical_formula_sum            'F4 Zr'
_chemical_formula_weight         167.22
_chemical_name_systematic
;
Zirconium tetrafluoride
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.98(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.554(2)
_cell_length_b                   5.639(2)
_cell_length_c                   7.973(3)
_cell_measurement_temperature    293(2)
_cell_volume                     240.06(16)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg & Schreurs, 2000)'
_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
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0203
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5384
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.26
_exptl_absorpt_coefficient_mu    4.459
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.723
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     47
_refine_ls_number_reflns         541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0110P)^2^+3.0227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                513
_reflns_number_total             541
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ov3051sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        240.06(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019609
_cod_database_fobs_code          2019609