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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
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data_global
_audit_creation_method     'SHELXL-97 and PLATON'
_journal_date_recd_electronic     2007-06-18
_journal_date_accepted     2007-06-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      8
_journal_page_first     m2174
_journal_page_last     m2174
_journal_paper_category     QM
_journal_coeditor_code     NG2285
_publ_contact_author_name     'Baranowska Katarzyna'
_publ_contact_author_address
;
Department of Inorganic Chemistry
Gdańsk University of Technology
11/12 G. Narutowicz St. 80952 - PL Gdańsk, Poland
;
_publ_contact_author_email     kasiab29@wp.pl
_publ_contact_author_fax     '048 58 3472694'
_publ_contact_author_phone     '048 58 3472088'
_publ_section_title
;
Dichloridobis(η⁵-methylcyclopentadienyl)hafnium(IV)
;
loop_
    _publ_author_name
    _publ_author_address
    'Wisniewska, Aleksandra'
;
Department of Inorganic Chemistry
Gdańsk University of Technology
11/12 G. Narutowicz St. 80952 PL Gdańsk, Poland
;
    'Baranowska, Katarzyna'
;
Department of Inorganic Chemistry
Gdańsk University of Technology
11/12 G. Narutowicz St. 80952 PL Gdańsk, Poland
;
    'Pikies, Jerzy'
;
Department of Inorganic Chemistry
Gdańsk University of Technology
11/12 G. Narutowicz St. 80952 PL Gdańsk, Poland
;
data_I
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.3
_chemical_name_systematic
;
Dichloridobis(η⁵-methylcyclopentadienyl)hafnium(IV)
;
_chemical_formula_moiety     'C12 H14 Cl2 Hf1'
_chemical_formula_sum     'C12 H14 Cl2 Hf'
_chemical_formula_iupac     '[Hf Cl2 (C6 H7)2]'
_chemical_formula_weight     407.62
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    '-x, y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    '-x-1/2, y-1/2, z-1/2'
    'x, -y-1/2, z'
_cell_length_a     12.1368(5)
_cell_length_b     15.4218(6)
_cell_length_c     6.5656(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1228.89(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7628
_cell_measurement_theta_min     2.1316
_cell_measurement_theta_max     32.3376
_cell_measurement_temperature     120(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.16
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     2.203
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     768
_exptl_absorpt_coefficient_mu     8.887
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2005)
;
_exptl_absorpt_correction_T_min     0.36
_exptl_absorpt_correction_T_max     0.469
_exptl_special_details
;
;
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction KM-4 CCD'
_diffrn_measurement_device     '4-axis κ geometry diffractometer'
_diffrn_measurement_method     '0.75° ω'
_diffrn_detector_area_resol_mean     8.1883
_diffrn_reflns_number     5507
_diffrn_reflns_av_R_equivalents     0.0278
_diffrn_reflns_theta_min     2.64
_diffrn_reflns_theta_max     25.04
_diffrn_reflns_theta_full     25.04
_diffrn_measured_fraction_theta_max     1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     7
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     1132
_reflns_number_gt     1096
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0264
_refine_ls_R_factor_gt     0.0259
_refine_ls_wR_factor_gt     0.0636
_refine_ls_wR_factor_ref     0.064
_refine_ls_goodness_of_fit_ref     1.106
_refine_ls_restrained_S_all     1.106
_refine_ls_number_reflns     1132
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.051P)²+0.3835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0
_refine_diff_density_max     2.013
_refine_diff_density_min     -0.66
_refine_ls_extinction_method     none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Hf Hf -0.583 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Hf Hf1 0.080494(13) 0.25 0.90179(3) 0.01576(14) Uani d S 1 . .
    Cl Cl1 0.27234(9) 0.25 1.01196(18) 0.0244(3) Uani d S 1 . .
    Cl Cl2 0.12988(9) 0.25 0.5433(2) 0.0231(3) Uani d S 1 . .
    C C1 -0.0143(3) 0.1133(2) 0.7926(5) 0.0254(7) Uani d . 1 . .
    H H1 -0.0367 0.1071 0.6547 0.031 Uiso calc R 1 . .
    C C2 -0.0770(2) 0.1505(3) 0.9496(8) 0.0265(9) Uani d . 1 . .
    H H2 -0.1494 0.1732 0.9367 0.032 Uiso calc R 1 . .
    C C3 -0.0140(3) 0.1482(2) 1.1292(6) 0.0266(8) Uani d . 1 . .
    H H3 -0.0358 0.1699 1.2585 0.032 Uiso calc R 1 . .
    C C4 0.0869(3) 0.1082(4) 1.0834(7) 0.0270(12) Uani d . 1 . .
    H H4 0.1448 0.0974 1.1775 0.032 Uiso calc R 1 . .
    C C5 0.0882(3) 0.0865(3) 0.8746(8) 0.0277(11) Uani d . 1 . .
    C C6 0.1786(3) 0.0414(3) 0.7601(6) 0.0409(11) Uani d . 1 . .
    H H6A 0.2498 0.0554 0.8222 0.061 Uiso calc R 1 . .
    H H6B 0.1782 0.0606 0.6178 0.061 Uiso calc R 1 . .
    H H6C 0.1668 -0.0215 0.7655 0.061 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Hf1 0.01493(18) 0.01262(19) 0.01974(19) 0 -0.00026(5) 0
    Cl1 0.0182(5) 0.0260(6) 0.0289(7) 0 -0.0023(5) 0
    Cl2 0.0238(6) 0.0233(6) 0.0223(5) 0 0.0005(5) 0
    C1 0.0314(16) 0.0187(17) 0.0262(18) -0.0100(13) -0.0001(14) 0.0005(14)
    C2 0.019(2) 0.017(2) 0.043(2) -0.0055(11) 0.0028(14) 0.003(2)
    C3 0.0326(19) 0.0187(17) 0.0285(18) -0.0076(15) 0.0119(15) -0.0009(14)
    C4 0.023(2) 0.020(3) 0.038(3) -0.0034(13) -0.0037(12) 0.0115(17)
    C5 0.029(2) 0.012(2) 0.042(3) -0.0026(13) 0.0113(14) 0.0025(17)
    C6 0.042(2) 0.016(2) 0.065(3) 0.0017(14) 0.023(2) 0.0012(14)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Hf1 Cl2 . 2.4286(13) yes
    Hf1 Cl1 . 2.4381(11) yes
    Hf1 C3 8_565 2.451(4) ?
    Hf1 C2 8_565 2.472(4) ?
    Hf1 C4 8_565 2.492(5) ?
    Hf1 C1 8_565 2.507(3) ?
    Hf1 C5 8_565 2.529(5) ?
    C1 C2 . 1.404(6) ?
    C1 C5 . 1.416(5) ?
    C1 H1 . 0.95 ?
    C2 C3 . 1.406(7) ?
    C2 H2 . 0.95 ?
    C3 C4 . 1.404(6) ?
    C3 H3 . 0.95 ?
    C4 C5 . 1.411(6) ?
    C4 H4 . 0.95 ?
    C5 C6 . 1.502(6) ?
    C6 H6A . 0.98 ?
    C6 H6B . 0.98 ?
    C6 H6C . 0.98 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Cl2 Hf1 Cl1 . . 92.97(4) yes
    Cl2 Hf1 C3 . 8_565 134.90(9) ?
    Cl1 Hf1 C3 . 8_565 105.43(10) ?
    Cl2 Hf1 C2 . 8_565 108.30(13) ?
    Cl1 Hf1 C2 . 8_565 134.50(11) ?
    C3 Hf1 C2 8_565 8_565 33.18(16) ?
    Cl2 Hf1 C4 . 8_565 117.13(12) ?
    Cl1 Hf1 C4 . 8_565 80.11(8) ?
    C3 Hf1 C4 8_565 8_565 32.99(13) ?
    C2 Hf1 C4 8_565 8_565 54.43(13) ?
    Cl2 Hf1 C1 . 8_565 80.56(8) ?
    Cl1 Hf1 C1 . 8_565 121.53(8) ?
    C3 Hf1 C1 8_565 8_565 54.62(11) ?
    C2 Hf1 C1 8_565 8_565 32.76(14) ?
    C4 Hf1 C1 8_565 8_565 54.05(13) ?
    Cl2 Hf1 C5 . 8_565 85.55(11) ?
    Cl1 Hf1 C5 . 8_565 89.19(9) ?
    C3 Hf1 C5 8_565 8_565 54.69(14) ?
    C2 Hf1 C5 8_565 8_565 54.44(13) ?
    C4 Hf1 C5 8_565 8_565 32.63(15) ?
    C1 Hf1 C5 8_565 8_565 32.66(12) ?
    C2 C1 C5 . . 108.4(4) ?
    C2 C1 H1 . . 125.8 ?
    C5 C1 H1 . . 125.8 ?
    C1 C2 C3 . . 108.1(3) ?
    C1 C2 H2 . . 125.9 ?
    C3 C2 H2 . . 125.9 ?
    C4 C3 C2 . . 107.8(4) ?
    C4 C3 H3 . . 126.1 ?
    C2 C3 H3 . . 126.1 ?
    C3 C4 C5 . . 108.8(3) ?
    C3 C4 H4 . . 125.6 ?
    C5 C4 H4 . . 125.6 ?
    C4 C5 C1 . . 106.9(4) ?
    C4 C5 C6 . . 127.2(4) ?
    C1 C5 C6 . . 125.9(4) ?
    C5 C6 H6A . . 109.5 ?
    C5 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C5 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
