Trichloro monophenoxide complexes of titanium(IV)
Nielson, Alastair J.; Schwerdtfeger, Peter; Waters, Joyce M.; Journal of the Chemical Society, Dalton Transactions  (2000) 529–; doi:10.1039/a908435e

data_7009074
_publ_section_title
;
 Trichloro monophenoxide complexes of titanium(IV)
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              529
_journal_paper_doi               10.1039/a908435e
_journal_year                    2000
_chemical_formula_sum            'C15 H23 Cl3 O Ti'
_chemical_formula_weight         373.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.294(3)
_cell_length_b                   6.1220(10)
_cell_length_c                   17.833(4)
_cell_measurement_reflns_used    7705
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.26
_cell_volume                     1791.9(7)
_computing_molecular_graphics    ORTEP-3
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4032
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.155
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    'riding on atoms to which they are attached'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         -2.822
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+1.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1024
_refine_ls_wR_factor_obs         0.0875
_reflns_number_observed          3416
_reflns_number_total             4032
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908435e.txt
_cod_data_source_block           ajn25
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+1.2650P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0422P)^2^+1.2650P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1791.9(6)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7009074