[Ti~2~(O-2,4,6-Me~3~C~6~H~2~)~2~(O^<i>i^</i>Pr)~4~(μ-O^<i>i^</i>Pr)~2~]
James, Siân C.; Norman, Nicholas C.; Orpen, A. Guy; Acta Crystallographica Section C 54 (1998) 1261–1263; doi:10.1107/S0108270198003461

data_2007626
_publ_section_title
;
 [Ti~2~(O-2,4,6-Me~3~C~6~H~2~)~2~(O^<i>i^</i>Pr)~4~(\m-O^<i>i^</i>Pr)~2~]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1261
_journal_page_last               1263
_journal_paper_doi               10.1107/S0108270198003461
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ti2 (C3 H7 O1)6 (C9 H11 O1)2]'
_chemical_formula_moiety         'C36 H64 O8 Ti2'
_chemical_formula_structural
;
Ti~2~(\m-O^i^Pr)~2~(O^i^Pr)~4~(OC~6~Me~3~H~2~)~2~
;
_chemical_formula_sum            'C36 H64 O8 Ti2'
_chemical_formula_weight         720.67
_chemical_name_systematic
; Bistitanium (IV) tetraisopropoxide di-\m-isopropoxide
di-2,4,6-trimethylphenoxide
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.036(4)
_cell_length_b                   9.243(2)
_cell_length_c                   19.816(3)
_cell_measurement_reflns_used    159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     4036.1(13)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens CCD area detector'
_diffrn_measurement_method       '\w rotation with narrow frame'
_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  0.075
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23897
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.977
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.100
_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1023P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.172
_refine_ls_wR_factor_obs         .150
_reflns_number_observed          2884
_reflns_number_total             4627
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1214.cif
_cod_data_source_block           ha1214
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1023P)^2^] 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^)+(0.1023P)^2^]
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        4036.0(13)
_cod_database_code               2007626