Covalent Titanium Aryldioxy One-, Two-, and Three-Dimensional Networks and Their Examination as Ziegler-Natta Catalysts
Joseph M. Tanski; Peter T. Wolczanski; Inorganic Chemistry 40 (2001) 2026–2033; doi:10.1021/ic000763n

data_4319530
_publ_section_title
;
 Covalent Titanium Aryldioxy One-, Two-, and Three-Dimensional Networks
 and Their Examination as Ziegler-Natta Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2026
_journal_page_last               2033
_journal_paper_doi               10.1021/ic000763n
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H22 N2 O4 Ti'
_chemical_formula_weight         523.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.866(2)
_cell_length_b                   15.962(3)
_cell_length_c                   16.223(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2554.8(8)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       \w-scans
_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  0.2272
_diffrn_reflns_av_sigmaI/netI    0.2362
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8940
_diffrn_reflns_theta_max         20.90
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.167
_refine_ls_goodness_of_fit_obs   1.236
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.396
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.2363
_refine_ls_R_factor_obs          0.0930
_refine_ls_shift/esd_max         0.293
_refine_ls_shift/esd_mean        0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+6.8250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3071
_refine_ls_wR_factor_obs         0.1800
_reflns_number_observed          1004
_reflns_number_total             2678
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000763n_1.cif
_cod_data_source_block           jmta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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^)+(0.0714P)^2^+6.8250P] 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^)+(0.0714P)^2^+6.8250P] 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        2554.8(9)
_cod_database_code               4319530