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_4340801
_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         'C28 H29 Br2 Cl2 N O4 S Zr'
_chemical_formula_sum            'C28 H29 Br2 Cl2 N O4 S Zr'
_chemical_formula_weight         797.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4730(3)
_cell_length_b                   10.3699(2)
_cell_length_c                   19.0831(4)
_cell_measurement_reflns_used    6810
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.66
_cell_volume                     3059.46(11)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ApexDuo - Bruker-AXS'
_diffrn_measurement_method       '0,5 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43926
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  0.5924
_exptl_absorpt_correction_T_min  0.4424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+4.5041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                6810
_reflns_number_total             7633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501164c_si_001.cif
_cod_data_source_block           mk278
_cod_depositor_comments
'Adding full bibliography for 4340799--4340803.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4340801