Chlorobis(η^5^-cyclopentadienyl)methoxytitanium
Gibson, D. H.; Ding, Y.; Mashuta, M. S.; Richardson, J. F.; Acta Crystallographica Section C 52 (1996) 559–560; doi:10.1107/S0108270195012297

data_2004660
_publ_section_title
;
 Chlorobis(\h^5^-cyclopentadienyl)methoxytitanium
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              559
_journal_page_last               560
_journal_paper_doi               10.1107/S0108270195012297
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H13 Cl O Ti'
_chemical_formula_weight         244.58
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'Cromer (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.630(4)
_cell_length_b                   12.616(3)
_cell_length_c                   11.709(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     2161.2(10)
_computing_cell_refinement
;
Enraf Nonius diffractometer software (Enraf-Nonius, 1988)
;
_computing_data_collection
;
Enraf Nonius diffractometer software (Enraf-Nonius, 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1993)
;
_computing_molecular_graphics
;
TEXSAN (Molecular Structure Corporation, 1993)
;
_computing_publication_material
;
TEXSAN (Molecular Structure Corporation, 1993)
;
_computing_structure_refinement
;
TEXSAN (Molecular Structure Corporation, 1993)
;
_computing_structure_solution
;
SAPI91 (Yao, Zheng, Qian, Han, Gu & Fan, 1991)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2671
_diffrn_reflns_theta_max         27.02
_diffrn_standards_decay_%        1.58
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'empirical \y scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       2.90E-7
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   2.13
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1717
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1717
_reflns_number_total             2670
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sx1010.cif
_cod_data_source_block           sx1010a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2161.2(8)
_cod_database_code               2004660