l- and rac-lactide polymerisation using scandium and aluminium permethylindenyl complexes
Diteepeng, Nichabhat; Wilson, Isobel A. P.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot; Polymer Chemistry 11 (2020) 6308–6318; doi:10.1039/D0PY00980F

data_1558944
_publ_section_title
;
 l- and rac-lactide polymerisation using scandium and aluminium
 permethylindenyl complexes
;
_journal_issue                   39
_journal_name_full               'Polymer Chemistry'
_journal_page_first              6308
_journal_page_last               6318
_journal_paper_doi               10.1039/D0PY00980F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C25 H41 Cl N O Sc Si'
_chemical_formula_sum            'C25 H41 Cl N O Sc Si'
_chemical_formula_weight         480.09
_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   geom
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_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;
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_cell_angle_beta                 85.166(3)
_cell_angle_gamma                67.359(4)
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_cell_length_b                   10.9358(4)
_cell_length_c                   12.4015(4)
_cell_measurement_reflns_used    10931
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.0500
_cell_measurement_theta_min      3.5680
_cell_volume                     1276.96(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_computing_molecular_graphics
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, 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  0.0186
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15537
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         3.577
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       shard
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0467P)^2^+0.7983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4966
_reflns_number_total             5222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py00980f2.cif
_cod_data_source_block           001ZRT20
_cod_depositor_comments
'Adding full bibliography for 1558937--1558946.cif.'
_cod_database_code               1558944
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.432
_shelx_estimated_absorpt_t_max   0.621
_oxdiff_exptl_absorpt_empirical_full_min 0.824
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              90638