data_2003328
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	565
_journal_page_last    	567
_publ_section_title    	
;
Zirconocene Dichloride
;
_chemical_formula_sum    	'C10 H10 Cl2 Zr1'
_chemical_formula_weight    	292.3
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	8.109(3)
_cell_length_b    	11.845(5)
_cell_length_c    	12.364(5)
_cell_angle_alpha    	71.08(3)
_cell_angle_beta    	76.82(3)
_cell_angle_gamma    	87.62(3)
_cell_volume    	1093.1(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.776
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	14
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	13
_exptl_absorpt_coefficient_mu    	1.435
_cell_measurement_temperature    	298
_exptl_crystal_description    	'Rectangular'
_exptl_crystal_size_max    	0.6
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colorless'
_chemical_compound_source    	'Recrystallization from chloroform'
_diffrn_measurement_device    	'Siemens R3m/V'
_diffrn_measurement_method    	\w/2\q
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.7346
_exptl_absorpt_correction_T_max    	1.000
_diffrn_reflns_number    	6835
_reflns_number_total    	6418
_reflns_number_observed    	4450
_reflns_observed_criterion    	F>4.0\s(F)
_diffrn_reflns_av_R_equivalents    	0.0178
_diffrn_reflns_theta_max    	30
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	11
_diffrn_reflns_limit_k_min    	-16
_diffrn_reflns_limit_k_max    	16
_diffrn_reflns_limit_l_min    	-16
_diffrn_reflns_limit_l_max    	17
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	50
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	+-3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0320
_refine_ls_wR_factor_obs    	0.0379
_refine_ls_goodness_of_fit_obs    	1.08
_refine_ls_number_reflns    	4450
_refine_ls_number_parameters    	316
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/esd_max    	0.159
_refine_diff_density_max    	0.54
_refine_diff_density_min    	0.39
_refine_ls_extinction_method    	'Larson (1970)'
_refine_ls_extinction_coef    	'\c = 0.0003(2)'
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Zr(1) .1120(1) .2380(1) .1066(1) .035(1)
    Zr(2) -.3301(1) .2654(1) .6126(1) .037(1)
    Cl(1) .1383(1) .3758(1) -.0929(1) .068(1)
    Cl(2) .2779(1) .0785(1) .0536(1) .063(1)
    Cl(3) -.2801(1) .4223(1) .4211(1) .063(1)
    Cl(4) -.0906(1) .1437(1) .5656(1) .069(1)
    C(1) -.1921(5) .2648(5) .1823(5) .074(2)
    C(2) -.1455(6) .1651(7) .2637(4) .093(3)
    C(3) -.1090(6) .0757(5) .2114(5) .079(2)
    C(4) -.1361(5) .1233(4) .0985(4) .062(2)
    C(5) -.1877(5) .2372(4) .0820(4) .065(2)
    C(6) .3694(5) .3521(4) .1014(4) .063(2)
    C(7) .2271(7) .4139(4) .1385(6) .079(3)
    C(8) .1400(6) .3398(6) .2480(5) .083(3)
    C(9) .2261(6) .2354(5) .2772(4) .074(2)
    C(10) .3677(5) .2451(4) .1884(4) .064(2)
    C(11) -.5282(8) .1781(8) .5284(6) .097(3)
    C(12) -.4821(7) .0860(5) .6125(8) .100(3)
    C(13) -.5403(8) .0989(6) .7169(6) .099(3)
    C(14) -.6306(6) .2002(7) .7003(6) .093(3)
    C(15) -.6241(6) .2528(5) .5842(7) .091(3)
    C(16) -.4037(7) .3769(7) .7527(7) .096(3)
    C(17) -.3490(9) .2706(6) .8122(4) .093(3)
    C(18) -.1797(8) .2660(6) .7680(5) .085(3)
    C(19) -.1281(7) .3674(6) .6807(5) .085(3)
    C(20) -.2642(12) .4389(5) .6699(5) .102(4)
    H(1) -.2162(64) .3534(47) .1874(43) .135(20)
    H(2) -.1374(58) .1599(43) .3189(39) .090(17)
    H(3) -.0660(51) .0086(36) .2319(35) .072(14)
    H(4) -.1180(46) .0919(33) .0383(32) .069(12)
    H(5) -.2037(58) .2976(40) .0036(41) .100(16)
    H(6) .4406(56) .3807(37) .0276(37) .090(15)
    H(7) .2104(65) .4778(43) .0910(42) .104(20)
    H(8) .0443(75) .3534(50) .2883(50) .143(24)
    H(9) .1882(46) .1770(32) .3441(31) .057(11)
    H(10) .4324(50) .1890(35) .1958(34) .069(13)
    H(11) -.4949(69) .1874(50) .4737(43) .101(22)
    H(12) -.4153(78) .0292(58) .5817(52) .162(27)
    H(13) -.5204(76) .0542(52) .7907(52) .148(25)
    H(14) -.6789(69) .2248(48) .7543(50) .126(23)
    H(15) -.6645(80) .3282(54) .5328(54) .160(26)
    H(16) -.5064(83) .4190(52) .7456(49) .155(25)
    H(17) -.3904(59) .2181(41) .8612(37) .087(17)
    H(18) -.1247(60) .2046(41) .7843(39) .088(18)
    H(19) -.0333(86) .3997(58) .6165(51) .186(31)
    H(20) -.2579(62) .4991(42) .6179(41) .092(18)