Ring-opening polymerisation of l- and rac-lactide using group 4 permethylpentalene aryloxides and alkoxides.
Turner, Zoë R; Lamb, Jessica V.; Robinson, Thomas P.; Mandal, Dipa; Buffet, Jean-Charles; O Hare, Dermot; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4805–4818; doi:10.1039/d1dt00252j

data_7706874
_publ_section_title
;
 Ring-opening polymerisation of l- and rac-lactide using group 4
 permethylpentalene aryloxides and alkoxides.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4805
_journal_page_last               4818
_journal_paper_doi               10.1039/d1dt00252j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C34 H55 Cl2 Li N2 O Zr'
_chemical_formula_sum            'C34 H55 Cl2 Li N2 O Zr'
_chemical_formula_weight         676.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                72.614(2)
_cell_angle_beta                 70.176(2)
_cell_angle_gamma                67.102(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5832(2)
_cell_length_b                   12.6630(3)
_cell_length_c                   15.2987(3)
_cell_measurement_reflns_used    26068
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1462
_cell_measurement_theta_min      3.1266
_cell_volume                     1743.52(7)
_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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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_reduction
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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_molecular_graphics
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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_temperature      149.98(16)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.340
_diffrn_reflns_theta_min         3.129
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       shard
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      4.214
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.0480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7083
_reflns_number_total             7230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00252j2.cif
_cod_data_source_block           065ZRT15
_cod_depositor_comments
'Adding full bibliography for 7706871--7706877.cif.'
_cod_database_code               7706874
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              92016
_shelx_hkl_checksum              16189