Di-μ-methanolato-bis[(2-<i>tert</i>-butyl-6-methylphenolato-κ<i>O</i>)methyltitanium(IV)]
Nielson, Alastair J.; Shen, Chaohong; Waters, Joyce M.; Acta Crystallographica Section E 69 (2013) m554–m555; doi:10.1107/S1600536813025634

data_2238619
_publ_section_title
;
 Di-\m-methanolato-bis[(2-<i>tert</i>-butyl-6-methylphenolato-\k<i>O</i>)methyltitanium(IV)]
;
_journal_coeditor_code           GG2122
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m554
_journal_page_last               m555
_journal_paper_doi               10.1107/S1600536813025634
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ti2 (C H3)2 (C H3 O)2 (C11 H15 O)4]'
_chemical_formula_moiety         'C48 H72 O6 Ti2'
_chemical_formula_sum            'C48 H72 O6 Ti2'
_chemical_formula_weight         840.80
_chemical_name_systematic
Di-\m-methanolato-bis[(2-<i>tert</i>-butyl-6-methylphenolato-\k<i>O</i>)methyltitanium(IV)]
_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                 115.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.127(3)
_cell_length_b                   11.067(2)
_cell_length_c                   15.821(3)
_cell_measurement_reflns_used    10380
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2386.4(10)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'Area detector \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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13277
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.8339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         0.301
_refine_diff_density_min         -0.303
_refine_ls_abs_structure_details 'structure is centrosymmetric'
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.0664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                4113
_reflns_number_total             4844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2122.cif
_cod_data_source_block           I
_cod_original_cell_volume        2386.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238619