Crystal structure of bis(η^5^-cyclopentadienyl)(2,3-diethylbutane-1,4-diyl)hafnium(IV)
Burlakov, Vladimir V.; Baumann, Wolfgang; Arndt, Perdita; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 71 (2015) m7–; doi:10.1107/S2056989014026929

data_2240288
_publ_section_title
;
 Crystal structure of
 bis(\h^5^-cyclopentadienyl)(2,3-diethylbutane-1,4-diyl)hafnium(IV)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m7
_journal_paper_doi               10.1107/S2056989014026929
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Hf (C5 H5)2 (C8 H16)]'
_chemical_formula_moiety         'C18 H26 Hf'
_chemical_formula_sum            'C18 H26 Hf'
_chemical_formula_weight         420.88
_chemical_name_systematic
;
Bis(\h^5^-cyclopentadienyl)(2,3-diethylbutane-1,4-diyl)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
_cell_angle_alpha                90
_cell_angle_beta                 93.982(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7055(6)
_cell_length_b                   15.5909(5)
_cell_length_c                   8.1035(3)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.02
_cell_volume                     1601.35(11)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2005)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2005)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2005)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0332
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25548
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    6.500
_exptl_absorpt_correction_T_max  0.3610
_exptl_absorpt_correction_T_min  0.1570
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe & Cie, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+4.0826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                3120
_reflns_number_total             3679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5384sup1.cf
_cod_data_source_block           I
_cod_database_code               2240288
_cod_database_fobs_code          2240288
_shelx_hkl_checksum              7254
_shelx_res_checksum              61705
_shelxl_version_number           2.014