Tetrakis(1,1,1-trifluoroacetylacetonato-κ^2^<i>O</i>,<i>O</i>')hafnium(IV) toluene disolvate
Viljoen, J. Augustinus; Muller, Alfred; Roodt, Andreas; Acta Crystallographica Section E 64 (2008) m838–m839; doi:10.1107/S1600536808015237

data_2218446
_publ_section_title
;
 Tetrakis(1,1,1-trifluoroacetylacetonato-\k^2^<i>O</i>,<i>O</i>')hafnium(IV)
 toluene disolvate
;
_journal_coeditor_code           HY2134
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m838
_journal_page_last               m839
_journal_paper_doi               10.1107/S1600536808015237
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hf (C5 H4 F3 O2)4], 2C7 H8'
_chemical_formula_moiety         'C20 H16 F12 Hf O8, 2(C7 H8)'
_chemical_formula_sum            'C34 H32 F12 Hf O8'
_chemical_formula_weight         975.09
_chemical_name_systematic
;
Tetrakis(1,1,1-trifluoroacetylacetonato-\k^2^O,O')hafnium(IV) toluene
disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.211(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4983(15)
_cell_length_b                   8.0642(5)
_cell_length_c                   22.712(2)
_cell_measurement_reflns_used    6211
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.73
_cell_volume                     3631.2(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18332
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.984
_exptl_absorpt_correction_T_max  0.5597
_exptl_absorpt_correction_T_min  0.4392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.909
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+5.3839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                4256
_reflns_number_total             4518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218446
_cod_database_fobs_code          2218446