#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003366.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_2003366
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	558
_journal_page_last    	560
_publ_section_title
;
T {\bf Amidobis(pentamethylcyclopentadienyl)titanium(III)}
;
_chemical_formula_sum    	'C20 H32 N Ti'
_chemical_formula_weight    	334.38
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a    	9.601(2)
_cell_length_b    	13.690(2)
_cell_length_c    	14.808(2)
_cell_angle_alpha    	90
_cell_angle_beta    	100.83(1)
_cell_angle_gamma    	90
_cell_volume    	1911.6(9)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.162
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	24
_cell_measurement_theta_min    	14
_cell_measurement_theta_max    	16
_exptl_absorpt_coefficient_mu    	0.44
_cell_measurement_temperature    	183
_exptl_crystal_description    	'block'
_exptl_crystal_size_max    	0.50
_exptl_crystal_size_mid    	0.50
_exptl_crystal_size_min    	0.30
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'dark purple'
_chemical_compound_source    	'crystallization from hexane'
_diffrn_measurement_device    	'CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min    	0.85
_exptl_absorpt_correction_T_max    	1.19
_diffrn_reflns_number    	4844
_reflns_number_total    	4393
_reflns_number_observed    	3571
_reflns_observed_criterion    	F^2^>3\s(F^2^)
_diffrn_reflns_av_R_equivalents    	'?'
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	12
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	17
_diffrn_reflns_limit_l_min    	-19
_diffrn_reflns_limit_l_max    	18
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	'not significant'
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0353
_refine_ls_wR_factor_obs    	0.0447
_refine_ls_goodness_of_fit_obs    	1.988
_refine_ls_number_reflns    	3571
_refine_ls_number_parameters    	328
_refine_ls_hydrogen_treatment    	refall
_refine_ls_weighting_scheme    	'1/\s(F~o~)^2^'
_refine_ls_shift/esd_max    	<0.1
_refine_diff_density_max    	0.29
_refine_diff_density_min    	-0.10
_refine_ls_extinction_method    	'secondary (Stout & Jensen, 1968)'
_refine_ls_extinction_coef    	7E-7
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Ti .11498(1) .23016(1) .40310(1) 1.529(5)
    N1 .1327(2) .1761(1) .5261(1) 3.69(4)
    C1 .1354(2) .1684(1) .2533(1) 2.01(3)
    C2 .0893(2) .0911(1) .3043(1) 2.00(3)
    C3 .2006(2) .0696(1) .3794(1) 1.98(3)
    C4 .3126(2) .1360(1) .3768(1) 2.00(3)
    C5 .2730(2) .1971(1) .2989(1) 2.01(3)
    C6 .0606(2) .1994(2) .1592(1) 2.85(4)
    C7 -.0451(2) .0339(2) .2768(1) 3.22(4)
    C8 .2035(2) -.0152(1) .4433(1) 2.84(4)
    C9 .4533(2) .1383(2) .4415(1) 3.08(4)
    C10 .3702(2) .2698(2) .2667(1) 3.09(4)
    C11 -.0822(2) .3342(1) .3476(1) 2.31(3)
    C12 -.0692(2) .3286(1) .4440(1) 2.04(3)
    C13 .0605(2) .3724(1) .4849(1) 2.16(3)
    C14 .1296(2) .4031(1) .4135(1) 2.57(3)
    C15 .0385(2) .3828(1) .3287(1) 2.58(3)
    C16 -.2126(2) .3043(2) .2800(2) 1.53(5)
    C17 -.1803(2) .2856(2) .4914(2) 3.76(4)
    C18 .1126(2) .3910(2) .5854(1) 3.71(4)
    C19 .2647(3) .4613(2) .4263(2) 5.52(6)
    C20 .0541(3) .4264(2) .2375(2) 5.38(5)
    H1 .238(2) -.066(2) .416(1) 4.9(6)
    H2 .262(2) -.001(2) .501(1) 4.6(5)
    H3 .118(2) -.028(1) .458(1) 3.6(5)
    H4 -.042(3) -.016(2) .235(2) 6.9(7)
    H5 -.066(2) .000(2) .327(2) 6.2(6)
    H6 -.122(2) .070(2) .253(2) 6.3(7)
    H7 .067(2) .151(2) .114(2) 5.0(5)
    H8 -.039(3) .217(1) .159(1) 2.7(4)
    H9 .108(3) .257(2) .135(2) 5.1(6)
    H10 .446(3) .240(2) .242(2) 5.6(6)
    H11 .326(2) .311(2) .223(2) 5.6(6)
    H12 .422(3) .309(2) .316(2) 6.0(7)
    H13 .534(3) .105(2) .416(2) 6.9(7)
    H14 .494(3) .208(2) .454(2) 5.6(6)
    H15 .453(2) .103(2) .499(2) 5.9(6)
    H16 -.286(3) .342(2) .290(2) 6.9(7)
    H17 -.198(4) .308(2) .221(2) 12(1)
    H18 -.239(2) .230(2) .289(2) 8.6(9)
    H19 .036(3) .496(2) .237(2) 6.8(7)
    H20 .147(3) .424(2) .226(2) 7.1(7)
    H21 -.014(3) .396(2) .184(2) 7.5(7)
    H22 .248(3) .525(2) .451(2) 9.7(9)
    H23 .333(4) .438(3) .467(2) 13(1)
    H24 .299(3) .463(2) .369(2) 8.2(8)
    H25 .105(2) .455(2) .599(1) 4.1(5)
    H26 .061(2) .349(2) .628(2) 5.5(6)
    H27 .210(2) .376(2) .602(2) 6.2(7)
    H28 -.265(2) .326(2) .485(2) 5.0(6)
    H29 -.197(3) .216(2) .476(2) 7.0(7)
    H30 -.137(3) .287(2) .560(2) 7.9(8)
    H31 .093(2) .201(2) .572(2) 5.4(6)
    H32 .172(2) .125(2) .545(1) 5.0(6)
_cod_database_code 2003366