Group 4 permethylindenyl constrained geometry complexes for ethylene polymerisation catalysis
Williams, Thomas J.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot; Catalysis Science & Technology 8 (2018) 5454–; doi:10.1039/C8CY01374H

data_1549856
_publ_section_title
;
 Group 4 permethylindenyl constrained geometry complexes for ethylene
 polymerisation catalysis
;
_journal_issue                   21
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5454
_journal_paper_doi               10.1039/C8CY01374H
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C27 H37 Cl2 N Si Ti, C5 H12'
_chemical_formula_sum            'C32 H49 Cl2 N Si Ti'
_chemical_formula_weight         594.61
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2018-06-06 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
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_computing_molecular_graphics
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(5)
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_diffrn_reflns_av_unetI/netI     0.0270
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_diffrn_reflns_limit_l_min       -19
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.329
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6669
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_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.6102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6313
_reflns_number_total             6669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cy01374h2.cif
_cod_data_source_block           013ZRT17
_cod_depositor_comments
'Adding full bibliography for 1549855--1549857.cif.'
_cod_original_cell_volume        1635.29(8)
_cod_database_code               1549856
_shelxl_version_number           2014-3
_shelx_res_checksum              38682