A [{TiCl~2~(isodiCp)}~2~(μ-O)] Dimer and a Twinned Cyclic [TiCl(isodiCp)(μ-O)]~4~ Tetramer
Gallucci, Judith C.; Kozmina, Natasha; Paquette, Leo A.; Acta Crystallographica Section C 54 (1998) 1609–1612; doi:10.1107/S0108270198006945

data_2007817
_publ_section_title
;
 A [{TiCl~2~(isodiCp)}~2~(\m-O)] Dimer and a Twinned Cyclic
 [TiCl(isodiCp)(\m-O)]~4~ Tetramer
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1609
_journal_page_last               1612
_journal_paper_doi               10.1107/S0108270198006945
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ti4 Cl4 O4 (C10 H11)4]'
_chemical_formula_moiety         'C40 H44 Cl4 O4 Ti4'
_chemical_formula_sum            'C40 H44 Cl4 O4 Ti4'
_chemical_formula_weight         922.16
_chemical_melting_point_gt       523
_chemical_name_common
cyclo-tetrakis[\m--oxo(endo--isodicylopentadienyl)chlorotitanium(IV)]
_chemical_name_systematic        ?
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.3310(10)
_cell_length_b                   16.3310(10)
_cell_length_c                   7.4980(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     1999.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Struture Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Struture Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5155
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular rod'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.176
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         -0.213
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0322P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.073
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1907
_reflns_number_total             2315
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1123.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>523' was changed to
'523' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>523' was changed to
'523' - it should be numeric and without a unit designator.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0322P)^2^] 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^)+(0.0322P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2007817