Dichloridobis(η^5^-methylcyclopentadienyl)hafnium(IV)
Wisniewska, Aleksandra; Baranowska, Katarzyna; Pikies, Jerzy; Acta Crystallographica Section E 63 (2007) m2174–m2174; doi:10.1107/S1600536807029868

data_2214811
_publ_section_title
;
 Dichloridobis(\h^5^-methylcyclopentadienyl)hafnium(IV)
;
_journal_coeditor_code           NG2285
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2174
_journal_page_last               m2174
_journal_paper_doi               10.1107/S1600536807029868
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Hf Cl2 (C6 H7)2]'
_chemical_formula_moiety         'C12 H14 Cl2 Hf1'
_chemical_formula_sum            'C12 H14 Cl2 Hf'
_chemical_formula_weight         407.62
_chemical_name_systematic
;
Dichloridobis(\h^5^-methylcyclopentadienyl)hafnium(IV)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1368(5)
_cell_length_b                   15.4218(6)
_cell_length_c                   6.5656(4)
_cell_measurement_reflns_used    7628
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3376
_cell_measurement_theta_min      2.1316
_cell_volume                     1228.89(10)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 CCD'
_diffrn_measurement_method       '0.75\% \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5507
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    8.887
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.013
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0259
_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^)+(0.051P)^2^+0.3835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                1096
_reflns_number_total             1132
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2285.cif
_cod_data_source_block           I
_cod_database_code               2214811
_cod_database_fobs_code          2214811