#------------------------------------------------------------------------------
#$Date: 2016-01-25 15:04:37 +0100 (lun 25 de ene de 2016) $
#$Revision: 175029 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003598.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
loop_
_publ_author_name
'Urazowski, I.'
'Mkoyan, S.'
'Atovmyan, L.'
'Gautheron, B.'
'Broussier, R.'
'Perron, P.'
_publ_section_title
;
 syn-[2,2-Bis(3-isopropyl-η⁵-cyclopentadienyl)propane]dichlorotitanium
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1063
_journal_page_last               1064
_journal_paper_doi               10.1107/S0108270194014083
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from hexane'
_chemical_formula_sum            'C19 H26 Cl2 Ti'
_chemical_formula_weight         373.3
_symmetry_space_group_name_H-M   'P m n b'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1992, Vol. C)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.881(9)
_cell_length_b                   12.659(9)
_cell_length_c                   9.201(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1966.5
_diffrn_measurement_device       KM-4
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1461
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -5.2
_diffrn_standards_interval_count 865
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.70
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      1.258
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.35
_refine_diff_density_min         0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.4
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     175
_refine_ls_number_reflns         865
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.26
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.005707F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          865
_reflns_number_total             1461
_reflns_observed_criterion       I>3\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.005707F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.005707F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003598
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
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) ?
