<i>endo</i> and <i>exo</i> Isomers of Isodicyclopentadienyltrichlorotitanium
Gallucci, Judith C.; Kozmina, Natasha; Paquette, Leo A.; Zaegel, Florence; Meunier, Philippe; Gautheron, Bernard; Acta Crystallographica Section C 53 (1997) 1416–1420; doi:10.1107/S0108270197006781

data_2006586
_publ_section_title
;
 <i>endo</i> and <i>exo</i> Isomers of
 Isodicyclopentadienyltrichlorotitanium
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1416
_journal_page_last               1420
_journal_paper_doi               10.1107/S0108270197006781
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Ti Cl3 (C10 H11)]'
_chemical_formula_sum            'C10 H11 Cl3 Ti'
_chemical_formula_weight         285.46
_chemical_name_common
'titanium exo-isodicyclopentadienide trichloride'
_chemical_name_systematic
; (\h^5^-exo-tricyclo[5.2.1.0^2,6^]deca-2,5-dien-3-yl)
trichlorotitanium
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4368(8)
_cell_length_b                   9.06200(10)
_cell_length_c                   10.3153(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     1162.56(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1989)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4705
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        -5.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(De Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular rod'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details 'Flack x parameter, 1406 Friedel pairs'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.70
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/esd_max         0.0092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.023
_reflns_number_gt                2436
_reflns_number_total             2675
_reflns_threshold_expression     I>1\s(I)
_cod_data_source_file            fr1048.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1162.6(3)
_cod_database_code               2006586