Computational Prediction and Experimental Verification of ε-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand
Mandal, Mukunda; Luke, Anna M.; Dereli, Büşra; Elwell, Courtney E.; Reineke, Theresa M.; Tolman, William B.; Cramer, Christopher J.; ACS Catalysis 9 (2018) 885–; doi:10.1021/acscatal.8b04540

data_4515511
_publ_section_title
;
 Computational Prediction and Experimental Verification of \e-Caprolactone
 Ring-Opening Polymerization Activity by an Aluminum Complex of an
 Indolide/Schiff-Base Ligand
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              885
_journal_paper_doi               10.1021/acscatal.8b04540
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C30 H29 Al N4 O'
_chemical_formula_sum            'C30 H29 Al N4 O'
_chemical_formula_weight         488.55
_chemical_name_common            18056AL
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-09-06 # Formatted by publCIF

;
_cell_angle_alpha                89.56(4)
_cell_angle_beta                 71.10(4)
_cell_angle_gamma                83.22(4)
_cell_formula_units_Z            2
_cell_length_a                   9.633(9)
_cell_length_b                   11.189(10)
_cell_length_c                   12.051(13)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.25
_cell_volume                     1220(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev. 825)(Huebschle, C. B., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_min         2.252
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       Parallelogram
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.7039
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0533P)^2^+0.7863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5949
_reflns_number_total             7443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b04540_si_003.cif
_cod_data_source_block           mo_18056_0m_a
_cod_database_code               4515511
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              94156
_shelx_hkl_checksum              42355