Novel Titanium Compounds for Metal-Organic Chemical Vapor Deposition of Titanium Dioxide Films with an Ultrahigh Deposition Rate
Kyoungja Woo; Wan In Lee; Jong Seung Lee; Sang Ook Kang; Inorganic Chemistry 42 (2003) 2378–2383; doi:10.1021/ic0256967

data_4313428
_publ_contact_author_address
;
Nano-Materials Research Center, Korea Institute of Science and Technology,
P.O. Box 131, Cheongryang, Seoul 130-650, Korea,
Department of Chemistry, Inha University, Inchon 402-752, Korea,
Department of Chemistry, Korea University, 208 Seochang, Chochiwon,
Chung-nam 339-700, Korea
;
_publ_contact_author_email       kjwoo@kist.re.kr
_publ_contact_author_fax         82-2-958-5529
_publ_contact_author_phone       82-2-958-5265
_publ_section_title
;
 Novel Titanium Compounds for Metal-Organic Chemical Vapor Deposition of
 Titanium Dioxide Films with an Ultrahigh Deposition Rate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2378
_journal_page_last               2383
_journal_paper_doi               10.1021/ic0256967
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C30 H56 O12 Ti2'
_chemical_formula_weight         704.5652
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.547(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.668(2)
_cell_length_b                   13.925(2)
_cell_length_c                   11.164(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.18
_cell_measurement_theta_min      10.19
_cell_volume                     1929.5(5)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.2 (Hall & Stewart, 1992)'
_computing_molecular_graphics    'ORTEP3 (Jonson & Burrett, 1998)'
_computing_publication_material  SHELXL-97(Sheldrick,1997)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3986
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        3.64
_diffrn_standards_interval_count 3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.497
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_goodness_of_fit_obs   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.261
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_obs          0.0917
_refine_ls_shift/esd_max         1.871
_refine_ls_shift/esd_mean        0.109
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1752P)^2^+0.2374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3038
_refine_ls_wR_factor_obs         0.2571
_reflns_number_observed          2196
_reflns_number_total             3781
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0256967.cif
_cod_data_source_block           '[Ti(MPD)(MDOP)(OMe)]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1752P)^2^+0.2374P] 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^)+(0.1752P)^2^+0.2374P] 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        1929.3(5)
_cod_database_code               4313428