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_4324038
_publ_section_title
;
 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
;
_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            'C26 H46 Cl8 Mg2 O12'
_chemical_formula_weight         882.848
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.121(6)
_cell_length_b                   10.086(2)
_cell_length_c                   17.947(4)
_cell_measurement_temperature    180(1)
_cell_volume                     4221.9(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(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       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8801
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_T_max  1.038
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      1.365
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2111
_refine_ls_R_factor_obs          0.0583
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+27.97] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1270
_reflns_number_observed          2111
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic9504093_2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+27.97] 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^)+(0.0362P)^2^+27.97] 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        4222(2)
_cod_original_formula_sum        'C26 H46 Cl8 O12 Mg2'
_cod_database_code               4324038