Ionization of TiCl4 and MgCl2 during the Formation of a High-Activity α-Olefin Polymerization Catalyst. Crystal Structures of [cis-{C2H4(CO2Et)2}2Cl2Ti][SbCl6]2.CH2Cl2 and [Mg{C2H4(CO2Et)2}3][MgCl4].2CH2Cl2
Piotr Sobota; Sławomir Szafert; Inorganic Chemistry 35 (1996) 1778–1781; doi:10.1021/ic9504093

data_4324037
_publ_section_title
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 Ionization of TiCl4 and MgCl2 during the Formation of a High-Activity
 \a-Olefin Polymerization Catalyst. Crystal Structures of
 [cis-{C2H4(CO2Et)2}2Cl2Ti][SbCl6]2.CH2Cl2 and
 [Mg{C2H4(CO2Et)2}3][MgCl4].2CH2Cl2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1778
_journal_page_last               1781
_journal_paper_doi               10.1021/ic9504093
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C17 H30 Cl16 O8 Sb2 Ti'
_chemical_formula_weight         1441.01
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.178(5)
_cell_length_b                   12.784(4)
_cell_length_c                   10.427(2)
_cell_measurement_temperature    270(1)
_cell_volume                     2156.5(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      270(1)
_diffrn_measurement_device       'Kuma KM4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3316
_exptl_absorpt_coefficient_mu    2.45
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      1.895
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1137
_refine_ls_R_factor_obs          0.0361
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+4.51] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0859
_reflns_number_observed          1137
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic9504093_1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+4.51] 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^)+(0.0383P)^2^+4.51] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2157(2)
_cod_database_code               4324037