Effects of Ferrocenyl Proximity and Monomer Presence during Oxidation for the Redox-Switchable Polymerization of l-Lactide
Brown, Lauren A.; Rhinehart, Jennifer L.; Long, Brian K.; ACS Catalysis 5 (2015) 6057–; doi:10.1021/acscatal.5b01434

data_4516680
_publ_section_title
;
 Effects of Ferrocenyl Proximity and Monomer Presence during Oxidation for
 the Redox-Switchable Polymerization of l-Lactide
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              6057
_journal_paper_doi               10.1021/acscatal.5b01434
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C46 H64 Fe N2 O4 Ti'
_chemical_formula_weight         812.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8375(13)
_cell_length_b                   14.8073(18)
_cell_length_c                   27.377(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4393.3(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45206
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.763
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 3047 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7485
_reflns_number_total             8408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b01434_si_002.cif
_cod_data_source_block           try1_a
_cod_database_code               4516680
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              42279
_shelx_hkl_checksum              85173