Crystal structure of tetrakis(1,1,1,5,5,5-hexafluoroacetylacetonato)hafnium(IV)
Schwandt, W. Franklin; Woods, Toby J.; Girolami, Gregory S.; Acta Crystallographica Section E 74 (2018) 1182–1185; doi:10.1107/S2056989018010514

data_2242579
_publ_section_title
;
 Crystal structure of
 tetrakis(1,1,1,5,5,5-hexafluoroacetylacetonato)hafnium(IV)
;
_journal_coeditor_code           SJ5560
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1182
_journal_page_last               1185
_journal_paper_doi               10.1107/S2056989018010514
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Hf (C5 H F6 O2)4]'
_chemical_formula_moiety         'C20 H4 F24 Hf O8'
_chemical_formula_sum            'C20 H4 F24 Hf O8'
_chemical_formula_weight         1006.72
_chemical_name_systematic
;
Tetrakis(1,1,1,5,5,5-hexafluoroacetylacetonato)hafnium(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.1580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3042(3)
_cell_length_b                   20.0723(4)
_cell_length_c                   19.4935(4)
_cell_measurement_reflns_used    58639
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.203
_cell_measurement_theta_min      2.334
_cell_volume                     5953.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            211180
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         1.338
_exptl_absorpt_coefficient_mu    3.699
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_description       prism
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.189
_refine_diff_density_max         4.357
_refine_diff_density_min         -1.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         14806
_refine_ls_number_restraints     369
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+18.9140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                12738
_reflns_number_total             14806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5560sup1.cif
_cod_data_source_block           I
_cod_database_code               2242579
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.542
_shelx_hkl_checksum              53633
_shelx_res_checksum              59488
_cod_database_fobs_code 2242579