Tetrakis(1,3-diphenylpropane-1,3-dionato)hafnium(IV)
Viljoen, J. Augustinus; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 66 (2010) m1053–m1054; doi:10.1107/S1600536810030400

data_2227154
_publ_section_title
;
 Tetrakis(1,3-diphenylpropane-1,3-dionato)hafnium(IV)
;
_journal_coeditor_code           BG2349
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1053
_journal_page_last               m1054
_journal_paper_doi               10.1107/S1600536810030400
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Hf (C15 H11 O2)4]'
_chemical_formula_moiety         'C60 H44 Hf O8'
_chemical_formula_sum            'C60 H44 Hf O8'
_chemical_formula_weight         1071.44
_chemical_name_systematic
;
Tetrakis(1,3-diphenylpropane-1,3-dionato)hafnium(IV)
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.618(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.846(2)
_cell_length_b                   10.2236(8)
_cell_length_c                   19.3155(13)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.98
_cell_volume                     4805.9(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39626
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.287
_refine_ls_extinction_coef       0.00501(19)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+3.4756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                9232
_reflns_number_total             11555
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bg2349.cif
_cod_data_source_block           I
_cod_original_cell_volume        4805.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227154
_cod_database_fobs_code          2227154