Unexpected Reactions between Ziegler-Natta Catalyst Components and Structural Characterization of Resulting Intermediates.
Sobota, Piotr; Utko, Józef; Lis, Tadeusz; John, Łukasz; Petrus, Rafał; Drąg-Jarząbek, Anna; Inorganic chemistry 55 (2016) 4636–4642; doi:10.1021/acs.inorgchem.6b00489

data_4347697
_publ_section_title
;
 Unexpected Reactions between Ziegler-Natta Catalyst Components and
 Structural Characterization of Resulting Intermediates.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4636
_journal_page_last               4642
_journal_paper_doi               10.1021/acs.inorgchem.6b00489
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C40 H106 Cl2 Mg6 O26 Ti4, 2(C2 H6 O)'
_chemical_formula_sum            'C44 H118 Cl2 Mg6 O28 Ti4'
_chemical_formula_weight         1503.74
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 109.24(3)
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_cell_formula_units_Z            1
_cell_length_a                   12.107(2)
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_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
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_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1683
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_diffrn_reflns_theta_max         26.058
_diffrn_reflns_theta_min         2.862
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.624
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.110
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_refine_diff_density_max         0.443
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.081
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0848P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3115
_reflns_number_total             7128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00489_si_002.cif
_cod_data_source_block           5
_cod_database_code               4347697
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              63535
_shelx_hkl_checksum              73864