Single Component Iron Catalysts for Atom Transfer and Organometallic Mediated Radical Polymerizations: Mechanistic Studies and Reaction Scope
Allan, Laura E. N.; MacDonald, Jarret P.; Nichol, Gary S.; Shaver, Michael P.; Macromolecules 47 (2014) 1249–; doi:10.1021/ma402381x

data_1513351
_publ_section_title
;
 Single Component Iron Catalysts for Atom Transfer and Organometallic
 Mediated Radical Polymerizations: Mechanistic Studies and Reaction Scope
;
_journal_issue                   4
_journal_name_full               Macromolecules
_journal_page_first              1249
_journal_paper_doi               10.1021/ma402381x
_journal_volume                  47
_journal_year                    2014
_chemical_formula_moiety         'C61.20 H85.40 Cl10 Fe2 Li2 N4 O10.30'
_chemical_formula_sum            'C61.2 H85.4 Cl10 Fe2 Li2 N4 O10.3'
_chemical_formula_weight         1522.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 101.647(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      3.7620
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_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.500
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_number            33512
_diffrn_reflns_point_group_measured_fraction_full 0.500
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         47.237
_diffrn_reflns_theta_min         3.276
_exptl_absorpt_coefficient_mu    7.388
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             3164
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.036
_platon_squeeze_details          '3.3 THF removed by SQUEEZE'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         6257
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0895
_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^)+(0.1519P)^2^+40.8947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4550
_reflns_number_total             6257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma402381x_si_001.cif
_cod_data_source_block           ms3002x1
_cod_original_formula_sum        'C61.20 H85.40 Cl10 Fe2 Li2 N4 O10.30'
_cod_database_code               1513351
_shelx_estimated_absorpt_t_min   0.178
_shelx_estimated_absorpt_t_max   0.777
_shelxl_version_number           2013-4
_shelx_res_checksum              10527
_shelx_hkl_checksum              17254
_shelx_fab_checksum              76341