2,2'-Ethylenebis(η^5^-indenyl)TiCl~2~
Parkin, Sean; Hitchcock, Shawn R.; Hope, Hakon; Nantz, Michael H.; Acta Crystallographica Section C 50 (1994) 169–171; doi:10.1107/S0108270193007851

data_2009499
_publ_section_title
;
 2,2'-Ethylenebis(\h^5^-indenyl)TiCl~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              169
_journal_page_last               171
_journal_paper_doi               10.1107/S0108270193007851
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[TiCl~2~(C~20~H~16~)]'
_chemical_formula_sum            'C20 H16 Cl2 Ti'
_chemical_formula_weight         375.13
_chemical_name_systematic
;
Ethylene-1,2-bis(\h^5^-2-indenyl)titanium (IV) dichloride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.325(2)
_cell_length_b                   17.260(2)
_cell_length_c                   7.1140(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      47
_cell_volume                     1636.1(4)
_computing_cell_refinement       'Siemens P3/PC'
_computing_data_collection       'Siemens P3/PC'
_computing_data_reduction        'XDISK Siemens(1989)'
_computing_molecular_graphics    'SHELXTL XP'
_computing_publication_material  'SHELXL92 and local programs'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL XS (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measurement_device       'Siemens P4-RA diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents
;0.0359 before absorption correction,
 0.0238 after absorption correction
;
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7480
_diffrn_reflns_theta_max         54.30
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        +3
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.380
_exptl_absorpt_correction_T_max  0.80239
_exptl_absorpt_correction_T_min  0.35977
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.595
_refine_ls_extinction_coef       0.00029(10)
_refine_ls_extinction_method
' SHELX,  F~c~^*^=kFc[1 +0.001xF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.191
_refine_ls_goodness_of_fit_obs   1.198
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1040
_refine_ls_number_restraints     391
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_obs          0.0415
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w=1/[\s^2^(F~o~^2^) +(0.0300P)^2^ +5.7185P]
where P=(F~o~^2^ +2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0946
_refine_ls_wR_factor_obs         0.0939
_reflns_number_observed          1018
_reflns_number_total             1040
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            st1073.cif
_cod_data_source_block           sp118anal
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2009499