Group 4 permethylindenyl complexes for the polymerisation of l-, d- and rac-lactide monomers.
Lamb, Jessica V.; Buffet, Jean-Charles; Matley, Joshua E.; Wright, Christopher M. R.; Turner, Zoë R; O'Hare, Dermot; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2510–2520; doi:10.1039/c8dt04986f

data_7701694
_publ_section_title
;
 Group 4 permethylindenyl complexes for the polymerisation of l-, d- and
 rac-lactide monomers.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2510
_journal_page_last               2520
_journal_paper_doi               10.1039/c8dt04986f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C23 H30 Cl2 Si Zr'
_chemical_formula_sum            'C23 H30 Cl2 Si Zr'
_chemical_formula_weight         496.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.825(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6046(2)
_cell_length_b                   12.6961(2)
_cell_length_c                   15.1843(2)
_cell_measurement_reflns_used    12541
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1530
_cell_measurement_theta_min      4.4110
_cell_volume                     2204.34(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
;
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 1.000
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.480
_diffrn_reflns_theta_min         4.448
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55722
_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            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       shard
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4501
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+2.0614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4090
_reflns_number_total             4501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04986f2.cif
_cod_data_source_block           069ZRT16
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7701694
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.831
_shelxl_version_number           2014-3
_shelx_res_checksum              4897