Stereorigid OSSO-Type Group 4 Metal Complexes in the Ring-Opening Polymerization of rac-Lactide.
Lapenta, Rosita; Buonerba, Antonio; De Nisi, Assunta; Monari, Magda; Grassi, Alfonso; Milione, Stefano; Capacchione, Carmine; Inorganic chemistry 56 (2017) 3447–3458; doi:10.1021/acs.inorgchem.6b02987

data_4345522
_publ_section_title
;
 Stereorigid OSSO-Type Group 4 Metal Complexes in the Ring-Opening
 Polymerization of rac-Lactide.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3447
_journal_page_last               3458
_journal_paper_doi               10.1021/acs.inorgchem.6b02987
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C71 H82 O4 S2 Zr'
_chemical_formula_weight         1154.70
_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'
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_atom_sites_solution_hydrogens   geom
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_cell_formula_units_Z            2
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_cell_length_c                   20.3390(13)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.21
_cell_volume                     3115.9(3)
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         24.927
_diffrn_reflns_theta_min         1.038
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_refine_diff_density_max         0.450
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+2.1555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0708
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_reflns_number_gt                10043
_reflns_number_total             10765
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           OSSOCumZrOtBu2
_cod_depositor_comments          'Adding full bibliography for 4345522.cif.'
_cod_database_code               4345522
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