Group 4 permethylindenyl complexes for slurry-phase polymerisation of ethylene
Lamb, Jessica V.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot; Polymer Chemistry 10 (2019) 1386–; doi:10.1039/C8PY01796D

data_1550507
_publ_section_title
;
 Group 4 permethylindenyl complexes for slurry-phase polymerisation of
 ethylene
;
_journal_issue                   11
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1386
_journal_paper_doi               10.1039/C8PY01796D
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'C22 H28 Br2 Si Zr'
_chemical_formula_sum            'C22 H28 Br2 Si Zr'
_chemical_formula_weight         571.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
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_audit_update_record
;
2018-12-06 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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
;
SIR-92 
Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A. 
J. Appl. Cryst. 1994, 27, 435.
;
_diffrn_ambient_environment      N~2~
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_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -10
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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            orange
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       shard
_exptl_crystal_F_000             4544
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_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.079(14)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0227
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+7.0725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4388
_reflns_number_total             4436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8py01796d2.cif
_cod_data_source_block           090ZRT16
_cod_depositor_comments
'Adding full bibliography for 1550506--1550510.cif.'
_cod_database_code               1550507
_shelx_estimated_absorpt_t_min   0.321
_shelx_estimated_absorpt_t_max   0.688
_shelxl_version_number           2014-3
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