Structure of μ-oxo-bis[trichloro(2,2-diisobutyl-1,3-dimethoxypropane-<i>O</i>,<i>O</i>')titanium(IV)]
Iiskola, E.; Pelkonen, A.; Kakkonen, H. J.; Ahlgrén, M.; Pakkanen, T. A.; Pursiainen, J.; Acta Crystallographica Section C 49 (1993) 1607–1609; doi:10.1107/S0108270193002148

data_2001375
_publ_section_title
;Structure of
 \m-oxo-bis[trichloro(2,2-diisobutyl-1,3-dimethoxypropane-<i>O</i>,<i>O</i>')titanium(IV)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1607
_journal_page_last               1609
_journal_paper_doi               10.1107/S0108270193002148
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H56 Cl6 O5 Ti2'
_chemical_formula_weight         757.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   18.98(3)
_cell_length_b                   13.24(2)
_cell_length_c                   30.18(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7
_cell_volume                     7584(2)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7381
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 99
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.34
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2233
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0005(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2233
_reflns_number_total             6633
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1051.cif
_cod_data_source_block           ab1051_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0005(F)^2^]' 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) +
0.0005(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7583(12)
_cod_database_code               2001375