Atom transfer radical polymerization by solvent-stabilized (Me3TACN)FeX2: a practical access to reusable iron(ii) catalysts
Nakanishi, So-ichiro; Kawamura, Mitsunobu; Sunada, Yusuke; Nagashima, Hideo; Polym. Chem. 7 (2016) 1037–; doi:10.1039/C5PY01762A

data_1540650
_publ_section_title
;
 Atom transfer radical polymerization by solvent-stabilized (Me3TACN)FeX2:
 a practical access to reusable iron(ii) catalysts
;
_journal_issue                   5
_journal_name_full               'Polym. Chem.'
_journal_page_first              1037
_journal_paper_doi               10.1039/C5PY01762A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C16 H26 Br2 Fe N4'
_chemical_formula_sum            'C16 H26 Br2 Fe N4'
_chemical_formula_weight         490.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-10-29 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.081(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.7264(17)
_cell_length_b                   17.285(3)
_cell_length_c                   14.927(3)
_cell_measurement_reflns_used    8578
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.36
_cell_volume                     1988.5(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_laue_measured_fraction_full 0.000
_diffrn_reflns_laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12908
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.490
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.02
_refine_diff_density_min         -2.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0794P)^2^+2.9899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                4266
_reflns_number_total             4511
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5py01762a2.cif
_cod_data_source_block           Me-Br-PhCN2015
_cod_depositor_comments
'Adding full bibliography for 1540650--1540652.cif.'
_cod_original_cell_volume        1988.4(7)
_cod_database_code               1540650