A tetrahedral titanium(IV) amido aryloxide compound [Ti(OC~6~H~3~^<i>t^</i>Bu~2~-2,6)~2~(NMe~2~)~2~]
Visciglio, V. M.; Fanwick, P. E.; Rothwell, I. P.; Acta Crystallographica Section C 50 (1994) 896–898; doi:10.1107/S0108270193011771

data_2009815
_publ_section_title
;
 A tetrahedral titanium(IV) amido aryloxide compound
 [Ti(OC~6~H~3~^<i>t^</i>Bu~2~-2,6)~2~(NMe~2~)~2~]
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              896
_journal_page_last               898
_journal_paper_doi               10.1107/S0108270193011771
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C32 H54 N2 O2 Ti'
_chemical_formula_weight         546.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 111.30(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.318(8)
_cell_length_b                   11.906(2)
_cell_length_c                   19.163(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    201
_cell_measurement_theta_max      22
_cell_measurement_theta_min      19
_cell_volume                     3256(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4504
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  83.3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       block
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.83
_refine_ls_goodness_of_fit_obs   2.160
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3401
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F + (0.02F)^2^ + 1 - F]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          3401
_reflns_number_total             4504
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            st1069.cif
_cod_data_source_block           st1069_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + (0.02F)^2^ + 1 - 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 +
(0.02F)^2^ + 1 - F]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3256(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H54 N2 O2 Ti1'
_cod_database_code               2009815