Popcorn-shaped polyethylene synthesised using highly active supported permethylindenyl metallocene catalyst systems.
Buffet, Jean-Charles; Turner, Zoë R; O'Hare, Dermot; Chemical communications (Cambridge, England) 54 (2018) 10970–10973; doi:10.1039/c8cc05350b

data_7122252
_publ_section_title
;
 Popcorn-shaped polyethylene synthesised using highly active supported
 permethylindenyl metallocene catalyst systems.
;
_journal_issue                   78
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10970
_journal_page_last               10973
_journal_paper_doi               10.1039/c8cc05350b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C40 H52 Cl2 Si Zr'
_chemical_formula_sum            'C40 H52 Cl2 Si Zr'
_chemical_formula_weight         723.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-06-13 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                68.923(5)
_cell_angle_beta                 84.784(4)
_cell_angle_gamma                65.752(5)
_cell_formula_units_Z            4
_cell_length_a                   15.4588(8)
_cell_length_b                   16.8913(10)
_cell_length_c                   19.2243(9)
_cell_measurement_reflns_used    10183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.1276
_cell_measurement_theta_min      3.0692
_cell_volume                     4261.2(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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
;
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      149.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.565
_diffrn_reflns_theta_min         3.069
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70399
_exptl_absorpt_correction_type   multi-scan
_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    1.127
_exptl_crystal_description       shard
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.021
_platon_squeeze_details
;
PLATON-SQUEEZE was utilised during the refinement of this structure
to account for highly disordered pentane molecules which could not be 
modelled in a satisfactory manner. The electron count implies that
there are 4 pentane molecules per unit cell.
;
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         17380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0611P)^2^+0.8744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12177
_reflns_number_total             17380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05350b2.cif
_cod_data_source_block           026ZRT15
_cod_depositor_comments
'Adding full bibliography for 7122247--7122252.cif.'
_cod_original_cell_volume        4261.2(4)
_cod_database_code               7122252
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.926
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014-3
_shelx_res_checksum              6800