#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003598.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_2003598
_journal_volume    	C51
_journal_page_first    	1063
_journal_page_last    	1064
_publ_section_title    	
;
syn-[2,2-Bis(3-isopropyl-\h^5^-cyclopentadienyl)propane]dichlorotitanium
;
_chemical_formula_sum    	'C19 H26 Cl2 Ti'
_chemical_formula_weight    	373.3
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,y,z'
    '-x,1/2-y,1/2+z'
_symmetry_space_group_name_H-M    	'P m n b'
_cell_length_a    	16.881(9)
_cell_length_b    	12.659(9)
_cell_length_c    	9.201(6)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	1966.5
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.260
_exptl_crystal_density_meas    	1.258
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	25
_exptl_absorpt_coefficient_mu    	0.70
_cell_measurement_temperature    	298
_exptl_crystal_description    	'irregular'
_exptl_crystal_size_max    	0.5
_exptl_crystal_size_mid    	0.05
_exptl_crystal_size_min    	0.02
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'brown'
_chemical_compound_source    	'from hexane'
_diffrn_measurement_device    	'KM-4'
_diffrn_measurement_method    	?
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1461
_reflns_number_total    	1461
_reflns_number_observed    	865
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.026
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	17
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	13
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	9
_diffrn_standards_number    	1
_diffrn_standards_interval_count    	865
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	-5.2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.049
_refine_ls_wR_factor_obs    	0.055
_refine_ls_goodness_of_fit_obs    	1.4
_refine_ls_number_reflns    	865
_refine_ls_number_parameters    	175
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.005707F^2^]'
_refine_ls_shift/esd_max    	0.26
_refine_diff_density_max    	0.35
_refine_diff_density_min    	0.28
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	
;International Tables for X-ray Crystallography (1992, Vol. C)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_u_iso_or_equiv
    Ti .2500 .2286(1) .2396(1) .039
    Cl(2) .2500 .0896(1) .4061(2) .054
    Cl(3) .2500 .3650(2) .4121(2) .071
    C(4) .1830(3) .2244(4) .0182(5) .044
    C(5) .1538(3) .1396(4) .0994(5) .046
    C(6) .1086(3) .1758(5) .2184(6) .051
    C(7) .1144(4) .2859(5) .2161(6) .060
    C(8) .1598(3) .3161(4) .0945(5) .051
    C(9) .2500 .2202(6) -.0907(8) .052
    C(10) .2500 .3164(8) -.1923(9) .082
    C(11) .2500 .1195(8) -.1795(9) .079
    C(12) .0597(4) .1096(5) .3208(7) .074
    C(13) -.0171(5) .0801(7) .2442(9) .122
    C(14) .0412(5) .1673(7) .4624(8) .120
    H(15) .161(1) .062(1) .087(2) ?
    H(16) .092(1) .333(2) .282(2) ?
    H(17) .169(1) .387(2) .061(2) ?
    H(18) .250 .380(2) -.146(2) ?
    H(19) .193(1) .312(2) -.243(2) ?
    H(20) .250 .046(2) -.120(2) ?
    H(21) .309(1) .124(2) -.228(2) ?
    H(22) .094(1) .036(2) .345(2) ?
    H(23) -.003(1) .045(1) .146(2) ?
    H(24) -.050(1) .159(2) .237(2) ?
    H(25) -.049(1) .056(2) .334(2) ?
    H(26) .084(1) .191(2) .513(2) ?
    H(27) .015(1) .117(2) .529(2) ?
    H(28) -.011(2) .252(2) .422(2) ?