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_7056709
_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(H2 O)'
_chemical_formula_sum            'C39 H28 Fe N6 O6.5'
_chemical_formula_weight         740.52
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.7398(16)
_cell_length_b                   13.7398(16)
_cell_length_c                   33.050(7)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      2.9991
_cell_volume                     5403.3(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       Block
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0935P)^2^+3.4312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1876
_reflns_number_total             2118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03571c1.cif
_cod_data_source_block           CPX3
_cod_original_cell_volume        5403.3(17)
_cod_original_formula_sum        'C39 H28 Fe N6 O6.50'
_cod_database_code               7056709
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              82173