Combining high activity with broad monomer scope: indium salan catalysts in the ring-opening polymerization of various cyclic esters
Bruckmoser, Jonas; Henschel, Daniel; Vagin, Sergei; Rieger, Bernhard; Catalysis Science & Technology 12 (2022) 3295–3302; doi:10.1039/D2CY00436D

data_1566791
_publ_section_title
;
 Combining high activity with broad monomer scope: indium salan catalysts
 in the ring-opening polymerization of various cyclic esters
;
_journal_issue                   10
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              3295
_journal_page_last               3302
_journal_paper_doi               10.1039/D2CY00436D
_journal_volume                  12
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C38 H63 In N2 O3'
_chemical_formula_sum            'C38 H63 In N2 O3'
_chemical_formula_weight         710.72
_chemical_properties_physical    Air-sensitive,Moisture-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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                66.497(6)
_cell_angle_beta                 68.941(6)
_cell_angle_gamma                83.213(7)
_cell_formula_units_Z            2
_cell_length_a                   11.4082(16)
_cell_length_b                   13.035(2)
_cell_length_c                   14.939(2)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.4328
_cell_measurement_theta_min      2.2611
_cell_volume                     1900.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53587
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'clear fragment'
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0454P)^2^+5.4852P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                6024
_reflns_number_total             6944
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d2cy00436d2.cif
_cod_data_source_block           mo_brujo04_0m
_cod_depositor_comments          'Adding full bibliography for 1566791.cif.'
_cod_database_code               1566791
_publcif_datablock.id            {4e69e2c5-336f-406e-aef2-c3b3106b8d15}
_shelx_res_checksum              96187
_publcif_funding_html
;
;