Understanding structure–activity relationships: iron(ii) complexes of “Legacy Guanidines” as catalysts for the synthesis of polylactide
Conrads, Christian; Burkart, Lisa; Soerensen, Sven; Noichl, Sandra; Kara, Yasemin; Heck, Joshua; Hoffmann, Alexander; Herres-Pawlis, Sonja; Catalysis Science & Technology 13 (2023) 6006–6021; doi:10.1039/D3CY01117H

data_1569886
_publ_section_title
;
 Understanding structure--activity relationships: iron(ii) complexes of
 &#x201C;Legacy Guanidines&#x201D; as catalysts for the synthesis of
 polylactide
;
_journal_issue                   20
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6006
_journal_page_last               6021
_journal_paper_doi               10.1039/D3CY01117H
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C14 H18 O6'
_chemical_formula_sum            'C14 H18 O6'
_chemical_formula_weight         282.28
_chemical_name_systematic
'(1R,2R,3R,4R,5R)-trimethyl bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylate'
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2gh099
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-07-02 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                76.503(17)
_cell_angle_beta                 79.869(18)
_cell_angle_gamma                89.31(2)
_cell_formula_units_Z            2
_cell_length_a                   6.158(4)
_cell_length_b                   10.149(7)
_cell_length_c                   11.482(7)
_cell_measurement_reflns_used    2306
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.831
_cell_measurement_theta_min      2.43
_cell_volume                     686.6(8)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11320
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.1463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+10.5207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3893
_refine_ls_wR_factor_ref         0.4118
_reflns_number_gt                1574
_reflns_number_total             2424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cy01117h2.cif
_cod_data_source_block           d24217
_cod_depositor_comments
'Adding full bibliography for 1569886--1569893.cif.'
_cod_database_code               1569886