Structure of di-μ-chloro-bis[(allyl acetate-<i>O</i>)trichlorotitanium(IV)] at 80 K
Lis, T.; Utko, J.; Sobota, P.; Acta Crystallographica Section C 49 (1993) 2089–2091; doi:10.1107/S0108270193006110

data_2001144
_publ_contact_author
;     Lis, Tadeusz
      Institute of Chemistry
       University of Wroc\/law
       ul. Joliot-Curie 14
       50-383 Wroc\/law
       Poland
       e-mail TLIS AT PLWRUW11.BITNET
;
_publ_section_title
;
 Structure of di-\m-chloro-bis[(allyl
 acetate-<i>O</i>)trichlorotitanium(IV)] at 80 K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2089
_journal_page_last               2091
_journal_paper_doi               10.1107/S0108270193006110
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(C5 H8 O2)2 , Cl8 , Ti2'
_chemical_formula_sum            'C10 H16 Cl8 O4 Ti2'
_chemical_formula_weight         579.7
_chemical_name_systematic
;
di-\m-chlorobis[trichloro(allyl acetate-O)]dititanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.27(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.381(12)
_cell_length_b                   8.910(9)
_cell_length_c                   9.178(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    80(1)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1073.1(18)
_computing_data_collection       'Kuma KM4 software (1989)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      80
_diffrn_measurement_device
'Kuma KM4 automated four-circle \k-axis diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2515
_diffrn_reflns_reduction_process 'Kuma KM4 software (Kuma Diffraction, 1989)'
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.73
_exptl_absorpt_correction_T_max  1.114
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794(4)
_exptl_crystal_density_meas      1.69
_exptl_crystal_description       'columnar habit'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.43
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0258
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0280
_reflns_number_observed          2258
_reflns_number_total             2412
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            ka1046.cif
_cod_data_source_block           C10H16Cl8O4Ti2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        '1073.1(19) [1135.3(17)]'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2001144