Crystal structure of di-<i>n</i>-butylbis(<i>{η</i>}^5^-pentamethylcyclopentadienyl)hafnium(IV)
Arndt, Perdita; Schubert, Kathleen; Burlakov, Vladimir V.; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 71 (2015) m19–m20; doi:10.1107/S2056989015000092

data_2240380
_publ_section_title
;
 Crystal structure of
 di-<i>n</i>-butylbis(<i>{\h</i>}^5^-pentamethylcyclopentadienyl)hafnium(IV)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m19
_journal_page_last               m20
_journal_paper_doi               10.1107/S2056989015000092
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Hf (C10 H15)2 (C4 H9)2]'
_chemical_formula_moiety         'C28 H48 Hf'
_chemical_formula_sum            'C28 H48 Hf'
_chemical_formula_weight         563.15
_chemical_name_systematic
;
Di-<i>n</i>-butylbis(<i>\h</i>^5^-pentamethylcyclopentadienyl)hafnium(IV)
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2014
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1572(3)
_cell_length_b                   17.2320(3)
_cell_length_c                   17.2966(3)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.35
_cell_volume                     5113.79(15)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>XP</i> in <i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXL2014</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            123798
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    4.091
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.767
_refine_ls_abs_structure_details
;
Flack (1983), 999 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.471(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         13236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+1.9262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                12433
_reflns_number_total             13236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yk2105sup1.cf
_cod_data_source_block           I
_cod_database_code               2240380
_cod_database_fobs_code          2240380