Dichloro(η^5^-cyclopentadienyl){[1-(4-methoxyphenyl)cyclohexyl]-η^5^-cyclopentadienyl}titanium(IV)
Tian, J.; Hu, N.-H.; Shen, Q.; Huang, B.-T.; Acta Crystallographica Section C 51 (1995) 1065–1067; doi:10.1107/S0108270194013910

data_2003609
_publ_section_title
Dichloro(\h^5^-cyclopentadienyl){[1-(4-methoxyphenyl)cyclohexyl]-\h^5^-cyclopentadienyl}titanium(IV)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1065
_journal_page_last               1067
_journal_paper_doi               10.1107/S0108270194013910
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesized in our own laboratory'
_chemical_formula_sum            'C23 H26 Cl2 O Ti'
_chemical_formula_weight         437.24
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.680(5)
_cell_length_b                   12.846(5)
_cell_length_c                   16.944(6)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      3.2
_cell_volume                     2107.0(16)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1927
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        <1.3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       'flat slice'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1406
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0036(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          1406
_reflns_number_total             1904
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            ta1007.cif
_cod_data_source_block           ta1007a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0036(F~o~)^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~o~)+0.0036(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2107.0(10)
_cod_database_code               2003609