Efficient ring-opening polymerization (ROP) of ɛ-caprolactone catalysed by isomeric pyridyl β-diketonate iron(lll) complexes
Lee, Sze-Ling; Hu, Fei-long; Shang, Xiu-Juan; Shi, Yi-Xiang; Tan, Ai Ling; Mizera, Jens; Clegg, Jack Kay; Zhang, Wen-Hua; Young, David James; Lang, Jian-Ping; New J. Chem. 41 (2017) 14457–14465; doi:10.1039/C7NJ03571C

data_7056708
_publ_section_title
;
 Efficient ring-opening polymerization (ROP) of &#x025B;-caprolactone
 catalysed by isomeric pyridyl \b-diketonate iron(lll) complexes
;
_journal_issue                   23
_journal_name_full               'New J. Chem.'
_journal_page_first              14457
_journal_page_last               14465
_journal_paper_doi               10.1039/C7NJ03571C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety
'C39 H27 Fe N6 O6, 0.5(C6 H14), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C42.5 H35 Cl Fe N6 O6'
_chemical_formula_weight         817.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-21 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                77.517(3)
_cell_angle_beta                 73.321(3)
_cell_angle_gamma                75.069(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5081(12)
_cell_length_b                   12.0042(18)
_cell_length_c                   16.4968(18)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.433
_cell_measurement_theta_min      2.36
_cell_volume                     1903.2(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.359
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       needle
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8753
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0465P)^2^+2.5562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6925
_reflns_number_total             8753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03571c1.cif
_cod_data_source_block           t
_cod_original_formula_sum        'C42.50 H35 Cl Fe N6 O6'
_cod_database_code               7056708
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              73085