Bimetallic polymerization of lactide with binaphthol-derived bis-heteroscorpionate dizinc and dimagnesium complexes.
Tansky, Maxym; Comito, Robert J.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 8784–8791; doi:10.1039/d3dt00592e

data_7713260
_publ_section_title
;
 Bimetallic polymerization of lactide with binaphthol-derived
 bis-heteroscorpionate dizinc and dimagnesium complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8784
_journal_page_last               8791
_journal_paper_doi               10.1039/d3dt00592e
_journal_volume                  52
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_sum            'C50 H58 Cl8 N8 O2 Zn2'
_chemical_formula_weight         1217.38
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8551(4)
_cell_length_b                   11.8538(4)
_cell_length_c                   38.9071(11)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      65.78
_cell_measurement_theta_min      3.90
_cell_volume                     5467.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'narrow frame omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            55221
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.110
_diffrn_reflns_theta_max         66.110
_diffrn_reflns_theta_min         1.135
_exptl_absorpt_coefficient_mu    5.050
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.4667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9444
_refine_ls_number_restraints     624
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+2.3434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9395
_reflns_number_total             9444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00592e2.cif
_cod_data_source_block           MT7-058_XW383
_cod_database_code               7713260
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.332
_shelx_res_checksum              81728
_shelx_hkl_checksum              61445