Air-Stable Salen‒Iron Complexes: Stereoselective Catalysts for Lactide and ε-Caprolactone Polymerization through in Situ Initiation
Duan, Ranlong; Hu, Chenyang; Li, Xiang; Pang, Xuan; Sun, Zhiqiang; Chen, Xuesi; Wang, Xianhong; Macromolecules 50 (2017) 9188–; doi:10.1021/acs.macromol.7b01766

data_1548156
_publ_section_title
;
 Air-Stable Salen--Iron Complexes: Stereoselective Catalysts for Lactide
 and \e-Caprolactone Polymerization through in Situ Initiation
;
_journal_issue                   23
_journal_name_full               Macromolecules
_journal_page_first              9188
_journal_paper_doi               10.1021/acs.macromol.7b01766
_journal_volume                  50
_journal_year                    2017
_chemical_formula_moiety         'C32 H46 Cl Fe N2 O2'
_chemical_formula_sum            'C32 H46 Cl Fe N2 O2'
_chemical_formula_weight         582.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5968(6)
_cell_length_b                   38.1771(15)
_cell_length_c                   11.0526(5)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      24.8057
_cell_measurement_theta_min      2.3206
_cell_volume                     6581.2(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29571
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'sealed tube'
_diffrn_source_type              MoK\a
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.433
_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     356
_refine_ls_number_reflns         5796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0693P)^2^+9.2503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                4420
_reflns_number_total             5796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma7b01766_si_004.cif
_cod_data_source_block           PX03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548154--1548156.cif.
;
_cod_database_code               1548156
_shelx_res_checksum              35649
_shelx_hkl_checksum              13940