Zirconium Complexes of Phenylene-Bridged {ONSO} Ligands: Coordination Chemistry and Stereoselective Polymerization of rac-Lactide.
Stopper, Ayellet; Press, Konstantin; Okuda, Jun; Goldberg, Israel; Kol, Moshe; Inorganic chemistry 53 (2014) 9140–9150; doi:10.1021/ic501164c

data_4340802
_publ_section_title
;
 Zirconium Complexes of Phenylene-Bridged {ONSO} Ligands: Coordination
 Chemistry and Stereoselective Polymerization of rac-Lactide.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9140
_journal_page_last               9150
_journal_paper_doi               10.1021/ic501164c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H47 Cl2 N O4 S Zr, C4 H10 O'
_chemical_formula_sum            'C40 H57 Cl2 N O5 S Zr'
_chemical_formula_weight         826.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.1301(6)
_cell_angle_beta                 71.0202(6)
_cell_angle_gamma                86.4523(6)
_cell_formula_units_Z            2
_cell_length_a                   12.7728(2)
_cell_length_b                   12.8029(2)
_cell_length_c                   14.5862(2)
_cell_measurement_reflns_used    7930
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      1.89
_cell_volume                     2144.86(6)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24105
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.8529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+1.3183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                7750
_reflns_number_total             10012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501164c_si_001.cif
_cod_data_source_block           mk246
_cod_depositor_comments
'Adding full bibliography for 4340799--4340803.cif.'
_cod_database_code               4340802