Highly Active Copper-Based Catalyst for Atom Transfer Radical Polymerization
Huadong Tang; Navamoney Arulsamy; Maciej Radosz; Youqing Shen; Nicolay V. Tsarevsky; Wade A. Braunecker; Wei Tang; Krzysztof Matyjaszewski; Journal of the American Chemical Society 128 (2006) 16277–16285; doi:10.1021/ja0653369

data_4111213
_publ_section_title
;
 Highly Active Copper-Based Catalyst for Atom Transfer Radical
 Polymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16277
_journal_page_last               16285
_journal_paper_doi               10.1021/ja0653369
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C26 H28 Br Cu N6, Br'
_chemical_formula_sum            'C26 H28 Br2 Cu N6'
_chemical_formula_weight         647.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.209(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.566(3)
_cell_length_b                   15.149(2)
_cell_length_c                   14.131(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.78
_cell_volume                     2559.2(8)
_computing_cell_refinement       'Bruker XSCANS V. 2.31'
_computing_data_collection       'Bruker XSCANS V. 2.31'
_computing_data_reduction        'Bruker SHELXTL V. 5.10'
_computing_molecular_graphics    'Bruker SHELXTL V. 5.10'
_computing_publication_material  'Bruker SHELXTL V. 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7012
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.003
_exptl_absorpt_correction_T_max  0.5276
_exptl_absorpt_correction_T_min  0.2276
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXS-97 (Sheldrick, 1997)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       Rectangular_Prism
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                3229
_reflns_number_total             5806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0653369si20060809_121938.cif
_cod_data_source_block           ys02p
_cod_original_cell_volume        2559.2(7)
_cod_database_code               4111213