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_7706877
_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         'C32 H42 O Zr'
_chemical_formula_sum            'C32 H42 O Zr'
_chemical_formula_weight         533.87
_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-2014
_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.631(2)
_cell_angle_beta                 92.145(2)
_cell_angle_gamma                115.499(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9476(2)
_cell_length_b                   10.3488(3)
_cell_length_c                   16.0319(4)
_cell_measurement_reflns_used    17075
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.1780
_cell_measurement_theta_min      4.7150
_cell_volume                     1335.80(6)
_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~
_diffrn_ambient_temperature      149.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.705
_diffrn_reflns_theta_min         4.745
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86977
_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            'clear light yellow'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         9810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0380P)^2^+1.3149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9150
_reflns_number_total             9810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00252j2.cif
_cod_data_source_block           060ZRT16
_cod_depositor_comments
'Adding full bibliography for 7706871--7706877.cif.'
_cod_original_cell_volume        1335.79(6)
_cod_database_code               7706877
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.776
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2014-3
_shelx_res_checksum              38990
_shelx_hkl_checksum              10676