Exploring enantiopure zinc-scorpionates as catalysts for the preparation of polylactides, cyclic carbonates, and polycarbonates.
Navarro, Marta; Sobrino, Sonia; Fernández, Israel; Lara-Sánchez, Agustín; Garcés, Andrés; Sánchez-Barba, Luis F; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13933–13949; doi:10.1039/d4dt01526f

data_7716772
_publ_section_title
;
 Exploring enantiopure zinc-scorpionates as catalysts for the preparation
 of polylactides, cyclic carbonates, and polycarbonates.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13933
_journal_page_last               13949
_journal_paper_doi               10.1039/d4dt01526f
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
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_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-04-26 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                76.766(2)
_cell_angle_beta                 84.633(2)
_cell_angle_gamma                68.232(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5508(4)
_cell_length_b                   10.8747(5)
_cell_length_c                   16.5110(7)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    100(2)
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_cell_volume                     1550.22(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55265
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.063
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 5162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.4(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         12570
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.2231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                11300
_reflns_number_total             12570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01526f3.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7716772.cif.'
_cod_database_code               7716772
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
_shelx_res_checksum              8981