#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003029
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     431
_journal_page_last     437
_chemical_name_common     Tetrakis(benzyl)Zirconium
_chemical_formula_moiety     ?
_chemical_formula_sum            'C28 H28 Zr'
_[local]_cod_chemical_formula_sum_orig 'C28 H28 Zr1'
_chemical_formula_structural     Zr(CH_2C_6H_5)_4
_chemical_formula_analytical     ?
_chemical_formula_weight     455.72
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     Pbca
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    '-x-1/2, y-1/2, z'
    'x, -y-1/2, z-1/2'
_cell_length_a     16.3870(10)
_cell_length_b     20.0220(10)
_cell_length_c     13.758(6)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     4514(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     18
_cell_measurement_theta_max     22
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     orange
_exptl_crystal_size_max      .8
_exptl_crystal_size_mid      .7
_exptl_crystal_size_min      .6
_exptl_crystal_density_diffrn     1.341
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1888
_exptl_absorpt_coefficient_mu      .498
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_correction_T_min      .88
_exptl_absorpt_correction_T_max     1.00
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Rigaku AFC7S'
_diffrn_measurement_method     \w-2\q
_diffrn_reflns_number     6593
_diffrn_reflns_av_R_equivalents      .0000
_diffrn_reflns_av_sigmaI/netI      .0599
_diffrn_reflns_theta_min     2.03
_diffrn_reflns_theta_max     30
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     28
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     3
_diffrn_standards_interval_count     150
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     6593
_reflns_number_observed     2347
_reflns_observed_criterion     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .1634
_refine_ls_R_factor_obs      .0362
_refine_ls_wR_factor_all      .2267
_refine_ls_wR_factor_obs      .0969
_refine_ls_goodness_of_fit_all     1.001
_refine_ls_goodness_of_fit_obs     1.084
_refine_ls_restrained_S_all     1.478
_refine_ls_restrained_S_obs     1.084
_refine_ls_number_reflns     6567
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+4.6197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max     -1.804
_refine_ls_shift/esd_mean      .447
_refine_diff_density_max      .463
_refine_diff_density_min      -.454
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef      .0028(2)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Zr' 'Zr' -2.9673  .5597
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_group
    _atom_site_type_symbol
    Zr1  .26510(2)  .15741(2) 1.50281(3)  .0642(2) Uani d . 1 . Zr
    C1A  .1422(3)  .1858(3) 1.5647(3)  .092(2) Uani d . 1 . C
    C2A  .1364(3)  .1184(3) 1.5997(3)  .0719(13) Uani d . 1 . C
    C3A  .1799(3)  .0977(3) 1.6817(3)  .0766(14) Uani d . 1 . C
    C4A  .1834(3)  .0322(3) 1.7111(4)  .089(2) Uani d . 1 . C
    C5A  .1459(4)  -.0160(3) 1.6582(6)  .111(2) Uani d . 1 . C
    C6A  .1038(4)  .0005(4) 1.5759(7)  .115(2) Uani d . 1 . C
    C7A  .0986(3)  .0654(4) 1.5467(4)  .099(2) Uani d . 1 . C
    C1B  .3030(3)  .0496(3) 1.4884(3)  .0779(13) Uani d . 1 . C
    C2B  .3855(2)  .0614(2) 1.5259(3)  .0617(11) Uani d . 1 . C
    C7B  .4057(3)  .0523(2) 1.6235(3)  .0726(12) Uani d . 1 . C
    C6B  .4801(4)  .0693(3) 1.6592(4)  .085(2) Uani d . 1 . C
    C5B  .5382(3)  .0964(3) 1.5994(5)  .085(2) Uani d . 1 . C
    C4B  .5215(3)  .1058(3) 1.5031(4)  .0838(14) Uani d . 1 . C
    C3B  .4457(3)  .0890(2) 1.4669(3)  .0692(12) Uani d . 1 . C
    C1C  .3390(3)  .2176(2) 1.6090(4)  .0817(14) Uani d . 1 . C
    C2C  .3454(3)  .2717(2) 1.5383(3)  .0652(11) Uani d . 1 . C
    C7C  .4096(3)  .2747(3) 1.4722(4)  .0774(13) Uani d . 1 . C
    C6C  .4115(3)  .3205(3) 1.3991(4)  .089(2) Uani d . 1 . C
    C5C  .3493(4)  .3650(3) 1.3871(4)  .106(2) Uani d . 1 . C
    C4C  .2850(4)  .3643(3) 1.4513(5)  .096(2) Uani d . 1 . C
    C3C  .2833(3)  .3182(2) 1.5263(4)  .0759(13) Uani d . 1 . C
    C1D  .2746(3)  .1814(3) 1.3429(3)  .091(2) Uani d . 1 . C
    C2D  .1880(3)  .1766(3) 1.3169(3)  .0668(12) Uani d . 1 . C
    C7D  .1364(4)  .2315(3) 1.3214(4)  .086(2) Uani d . 1 . C
    C6D  .0558(4)  .2274(3) 1.3044(4)  .096(2) Uani d . 1 . C
    C5D  .0204(3)  .1680(4) 1.2839(5)  .099(2) Uani d . 1 . C
    C4D  .0680(4)  .1131(3) 1.2775(4)  .099(2) Uani d . 1 . C
    C3D  .1509(3)  .1176(2) 1.2941(4)  .0773(14) Uani d . 1 . C
    H1A  .1434  .2189 1.6139  .119 Uiso d . 1 . H
    H2A  .1020  .1974 1.5174  .119 Uiso d . 1 . H
    H7A  .0684  .0756 1.4900  .134 Uiso d . 1 . H
    H6A  .0785  -.0338 1.5393  .147 Uiso d . 1 . H
    H5A  .1494  -.0614 1.6795  .138 Uiso d . 1 . H
    H4A  .2121  .0203 1.7689  .107 Uiso d . 1 . H
    H3A  .2085  .1306 1.7189  .098 Uiso d . 1 . H
    H1B  .2717  .0202 1.5276  .097 Uiso d . 1 . H
    H2B  .3026  .0341 1.4230  .097 Uiso d . 1 . H
    H7B  .3659  .0342 1.6665  .087 Uiso d . 1 . H
    H6B  .4922  .0617 1.7262  .104 Uiso d . 1 . H
    H5B  .5900  .1087 1.6249  .105 Uiso d . 1 . H
    H4B  .5619  .1240 1.4613  .103 Uiso d . 1 . H
    H3B  .4345  .0965 1.3999  .086 Uiso d . 1 . H
    H1C  .3106  .2294 1.6666  .099 Uiso d . 1 . H
    H2C  .3901  .1981 1.6257  .099 Uiso d . 1 . H
    H7C  .4533  .2439 1.4780  .095 Uiso d . 1 . H
    H6C  .4571  .3214 1.3562  .108 Uiso d . 1 . H
    H5C  .3510  .3958 1.3342  .128 Uiso d . 1 . H
    H4C  .2418  .3950 1.4435  .119 Uiso d . 1 . H
    H3C  .2385  .3190 1.5706  .093 Uiso d . 1 . H
    H1D  .2955  .2249 1.3318  .118 Uiso d . 1 . H
    H2D  .3066  .1496 1.3088  .118 Uiso d . 1 . H
    H7D  .1590  .2738 1.3370  .108 Uiso d . 1 . H
    H6D  .0237  .2672 1.3069  .118 Uiso d . 1 . H
    H5D  -.0369  .1655 1.2735  .125 Uiso d . 1 . H
    H4D  .0442  .0709 1.2619  .121 Uiso d . 1 . H
    H3D  .1833  .0785 1.2894  .094 Uiso d . 1 . H
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
    Zr1  .0529(2)  .0851(3)  .0547(2)  -.0013(2)  .0052(2)  .0060(2)
    C1A  .072(3)  .143(5)  .062(3)  .022(3)  .014(2)  .031(3)
    C2A  .049(2)  .113(4)  .054(3)  .006(3)  .012(2)  .006(3)
    C3A  .068(3)  .111(4)  .051(2)  .002(3)  .012(2)  .005(3)
    C4A  .091(4)  .095(4)  .079(3)  .001(3)  .015(3)  .016(3)
    C5A  .085(4)  .091(5)  .155(6)  -.009(4)  .035(4)  .007(5)
    C6A  .067(4)  .125(6)  .152(7)  -.027(4)  .015(4)  -.046(5)
    C7A  .050(3)  .162(6)  .084(4)  -.002(4)  -.004(3)  -.017(4)
    C1B  .056(2)  .101(4)  .077(3)  -.004(2)  .010(2)  -.017(3)
    C2B  .051(2)  .067(3)  .067(3)  .012(2)  .002(2)  -.013(2)
    C7B  .072(3)  .076(3)  .069(3)  .013(2)  .003(2)  .000(2)
    C6B  .092(4)  .083(4)  .079(3)  .014(3)  -.013(3)  -.005(3)
    C5B  .066(3)  .075(4)  .113(5)  .009(3)  -.027(3)  -.011(3)
    C4B  .057(3)  .092(4)  .102(4)  .008(2)  .005(3)  .001(3)
    C3B  .062(3)  .078(3)  .068(3)  .012(2)  .005(2)  -.004(2)
    C1C  .091(4)  .077(3)  .077(3)  .001(3)  -.010(3)  .002(3)
    C2C  .068(3)  .064(3)  .064(2)  .001(2)  -.006(2)  -.010(2)
    C7C  .062(3)  .080(3)  .090(3)  -.004(2)  -.008(2)  -.013(3)
    C6C  .076(4)  .105(4)  .085(4)  -.028(3)  .000(3)  -.003(3)
    C5C  .104(5)  .120(5)  .096(4)  -.038(4)  -.023(4)  .034(4)
    C4C  .089(4)  .072(3)  .128(5)  .002(3)  -.021(4)  .011(3)
    C3C  .077(3)  .057(3)  .094(3)  .006(2)  .007(3)  -.012(2)
    C1D  .093(4)  .125(5)  .056(3)  -.042(3)  -.015(2)  .017(3)
    C2D  .075(3)  .090(4)  .035(2)  -.012(3)  -.005(2)  -.003(2)
    C7D  .119(5)  .071(4)  .066(3)  -.010(3)  -.011(3)  .005(3)
    C6D  .113(5)  .094(5)  .081(4)  .028(4)  .002(3)  .003(3)
    C5D  .067(4)  .128(6)  .101(4)  .004(4)  -.007(3)  -.004(4)
    C4D  .083(4)  .087(4)  .126(5)  -.008(3)  -.024(3)  -.030(4)
    C3D  .076(3)  .069(3)  .087(3)  .003(3)  -.014(3)  -.026(3)
_cod_database_code 2003029