Bis(η^5^-cyclopentadienyl)bis(formato-<i>O</i>)titanium
Gibson, D. H.; Ding, Y.; Richardson, J. F.; Mashuta, M. S.; Acta Crystallographica Section C 52 (1996) 1614–1616; doi:10.1107/S0108270196002715

data_2005086
_publ_contact_author
; Dorothy H. Gibson
Department of Chemistry and Center for Chemical Catalysis
University of Louisville
Louisville
KY  40292
USA
;
_publ_section_title
;
 Bis(\h^5^-cyclopentadienyl)bis(formato-<i>O</i>)titanium
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1614
_journal_page_last               1616
_journal_paper_doi               10.1107/S0108270196002715
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ti (C5 H5)2 (C H O2)2]'
_chemical_formula_moiety         'C12 H12 O4 Ti '
_chemical_formula_sum            'C12 H12 O4 Ti'
_chemical_formula_weight         268.12
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.210(2)
_cell_length_b                   12.076(5)
_cell_length_c                   11.949(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      15.0
_cell_volume                     1167.7(6)
_computing_cell_refinement       'Diffractometer Control Software'
_computing_data_collection
'Diffractometer Control Software (Enraf-Nonius, 1988)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'DIRDIF92 (PATTY) (Beurskens et al., 1992)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2856
_diffrn_reflns_theta_max         26.94
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       '3.1(2) x 10^-6^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.88
_refine_ls_hydrogen_treatment
'H atoms refined with isotropic thermal parameters'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1933
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.0240
_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         0.038
_reflns_number_observed          1933
_reflns_number_total             2689
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1212.cif
_cod_data_source_block           Ticp
_cod_depositor_comments
;
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 

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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H12 O4 Ti '
_cod_database_code               2005086