Group 4 Metal Complexes Bearing Thioetherphenolate Ligands. Coordination Chemistry and Ring-Opening Polymerization Catalysis
Della Monica, Francesco; Luciano, Ermanno; Roviello, Giuseppina; Grassi, Alfonso; Milione, Stefano; Capacchione, Carmine; Macromolecules 47 (2014) 2830–; doi:10.1021/ma5003358

data_1514351
_publ_section_title
;
 Group 4 Metal Complexes Bearing Thioetherphenolate Ligands. Coordination
 Chemistry and Ring-Opening Polymerization Catalysis
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              2830
_journal_paper_doi               10.1021/ma5003358
_journal_volume                  47
_journal_year                    2014
_chemical_formula_moiety         'C48 H68 O4 S2 Zr  C5'
_chemical_formula_sum            'C53 H68 O4 S2 Zr'
_chemical_formula_weight         924.41
_chemical_name_systematic
; 
bis(2,4-Di-tert-butyl-6-phenylsulfonyl-phenolate)zirconium
bis(tert-butoxide)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.94(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.924(1)
_cell_length_b                   18.448(2)
_cell_length_c                   12.936(5)
_cell_measurement_reflns_used    169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.255
_cell_measurement_theta_min      3.059
_cell_volume                     5296(2)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21950
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.20
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS(Bruker 2000)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0231P)^2^+10.9604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                4056
_reflns_number_total             6053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma5003358_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 1514351.cif.'
_cod_original_cell_volume        5295.7(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1514351