<i>cyclo</i>-Tetrakis(μ-oxo)tetrakis[iodo(η^5^-methylcyclopentadienyl)titanium(IV)]
Kienitz, Carsten O.; Thöne, Carsten; Jones, Peter G.; Acta Crystallographica Section C 53 (1997) 843–845; doi:10.1107/S0108270196007524

data_2006297
_publ_section_title
<i>cyclo</i>-Tetrakis(\m-oxo)tetrakis[iodo(\h^5^-methylcyclopentadienyl)titanium(IV)]
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              843
_journal_page_last               845
_journal_paper_doi               10.1107/S0108270196007524
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ti4 I4 O4 (C6 H7)4]'
_chemical_formula_sum            'C24 H28 I4 O4 Ti4'
_chemical_formula_weight         1079.66
_chemical_name_systematic
;
 Cyclotetra[iodo-methylcyclopentadienyl-\m-oxo-titanium (IV)]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.239(3)
_cell_length_b                   10.500(2)
_cell_length_c                   15.696(2)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     3170.7(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP5 (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993b)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI4'
_diffrn_measurement_method       '\w-\q scan'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5730
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.893
_exptl_absorpt_correction_T_max  .699
_exptl_absorpt_correction_T_min  .447
_exptl_absorpt_correction_type   '\DF (SHELXA; Sheldrick, 1993a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.071
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.65(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    'Methyl H atoms rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5449
_refine_ls_number_restraints     695
_refine_ls_restrained_S_all      0.964
_refine_ls_restrained_S_obs      0.967
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_obs          .0766
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0637P)^2^+52.2807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1860
_refine_ls_wR_factor_obs         .1578
_reflns_number_observed          3776
_reflns_number_total             5449
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1201.cif
_cod_data_source_block           again
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0637P)^2^+52.2807P] 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^)+(0.0637P)^2^+52.2807P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006297