Synthesis of zirconocene complexes and their use in slurry-phase polymerisation of ethylene
Angpanitcharoen, Phakpoom; Lamb, Jessica V.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot; RSC Advances 11 (2021) 11529–11535; doi:10.1039/D1RA01912K

data_7242483
_publ_section_title
;
 Synthesis of zirconocene complexes and their use in slurry-phase
 polymerisation of ethylene
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11529
_journal_page_last               11535
_journal_paper_doi               10.1039/D1RA01912K
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C32 H42 Br2 Zr'
_chemical_formula_sum            'C32 H42 Br2 Zr'
_chemical_formula_weight         677.69
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
Burnett, M. N.; Johnson, C. K. 
ORTEP-III Report ORNL-6895. 
Oak Ridge National Laboratory, Tennessee, USA 1996.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution
;
Superflip
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0294
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_number            68408
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;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            orange
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_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.158
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_refine_ls_R_factor_gt           0.0293
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+8.4354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5511
_reflns_number_total             5883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra01912k2.cif
_cod_data_source_block           012ZRT16
_cod_original_cell_volume        5754.55(6)
_cod_database_code               7242483
_shelx_estimated_absorpt_t_min   0.426
_shelx_estimated_absorpt_t_max   0.750
_shelxl_version_number           2014-3
_shelx_res_checksum              87871