Zinc bimetallics supported by a xanthene-bridged dinucleating ligand: synthesis, characterization, and lactide polymerization studies
Hollingsworth, Thilini S.; Hollingsworth, Ryan L.; Rosen, Tomer; Groysman, Stanislav; RSC Adv. 7 (2017) 41819–; doi:10.1039/C7RA09207E

data_7229011
_publ_section_title
;
 Zinc bimetallics supported by a xanthene-bridged dinucleating ligand:
 synthesis, characterization, and lactide polymerization studies
;
_journal_issue                   66
_journal_name_full               'RSC Adv.'
_journal_page_first              41819
_journal_paper_doi               10.1039/C7RA09207E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C72.13 H89 Li3 N2 O5.5'
_chemical_formula_weight         1092.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7195(9)
_cell_length_b                   28.5190(17)
_cell_length_c                   30.8537(18)
_cell_measurement_reflns_used    11383
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      1.57
_cell_volume                     13831.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.1097
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            140861
_diffrn_reflns_theta_full        24.42
_diffrn_reflns_theta_max         24.42
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4710
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11383
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+29.8433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2421
_reflns_number_gt                7171
_reflns_number_total             11383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra09207e2.cif
_cod_data_source_block           sg714_0m_new
_cod_original_cell_volume        13831.8(14)
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C72.13 H89 Li3 N2 O5.50'
_cod_database_code               7229011