Dichloro{2-[(η^5^-cyclopentadienyl)phenylmethyl]phenolato-<i>O</i>}titanium
Bu, Weiming; Wang, Jianhui; Ye, Ling; Mu, Ying; Yang, Guangdi; Fan, Yuguo; Acta Crystallographica Section C 55 (1999) 728–730; doi:10.1107/S0108270198015479

data_2008453
_publ_section_title
;
 Dichloro{2-[(\h^5^-cyclopentadienyl)phenylmethyl]phenolato-<i>O</i>}titanium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              728
_journal_page_last               730
_journal_paper_doi               10.1107/S0108270198015479
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C18 H14 Cl2 O Ti'
_chemical_formula_moiety         '[Ti Cl2 (C18 H14 O)]'
_chemical_formula_sum            'C18 H14 Cl2 O Ti'
_chemical_formula_weight         365.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.082(6)
_cell_angle_beta                 81.086(6)
_cell_angle_gamma                86.242(7)
_cell_formula_units_Z            2
_cell_length_a                   7.1325(6)
_cell_length_b                   9.7959(8)
_cell_length_c                   12.3235(8)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      4.78
_cell_volume                     817.78(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 '
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6553
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        12.02
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_absorpt_process_details   'XSCANS (Siemens, 1994a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.105
_refine_ls_goodness_of_fit_obs   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.192
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_obs          .0421
_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 = 3D1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.7230P] where
P = 3D(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0707
_refine_ls_wR_factor_obs         .0615
_reflns_number_observed          2069
_reflns_number_total             3555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1495.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M      P-1
_cod_database_code               2008453