Synthesis, Characterization, and Polymerization Activity of [Bis(4,4'-bis(neophyldimethylsilylmethyl)-2,2'-bipyridyl)copper(I)] + CuBr2- and Implications for Copper(I) Catalyst Structures in Atom Transfer Radical Polymerization
Amy T. Levy; Marilyn M. Olmstead; Timothy E. Patten; Inorganic Chemistry 39 (2000) 1628–1634; doi:10.1021/ic990567k

data_4320857
_publ_contact_author
; Dr. Timothy E. Patten
  Department of Chemistry
  University of California
  One Shields Ave.
  Davis, CA 95616-5295
  USA
;
_publ_contact_author_email       patten@indigo.ucdavis.edu
_publ_contact_author_fax         530-752-8995
_publ_contact_author_phone       530-754-6181
_publ_section_title
;
 Synthesis, Characterization, and Polymerization Activity of
 [Bis(4,4'-bis(neophyldimethylsilylmethyl)-2,2'-bipyridyl)copper(I)] +
 CuBr2- and Implications for Copper(I) Catalyst Structures in Atom
 Transfer Radical Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1628
_journal_page_last               1634
_journal_paper_doi               10.1021/ic990567k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C72 H96 Br2 Cu2 N4 Si4'
_chemical_formula_weight         1416.79
_chemical_name_common            '[(dNEObipy)~2~Cu][CuBr~2~]'
_chemical_name_systematic
; 
 [bis-(4,4'-di-(neophyldimethylsilylmethyl)-2,2'-bipyridyl)copper(I)]^+^ 
 CuBr~2~^-^
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.68(4)
_cell_angle_beta                 98.86(4)
_cell_angle_gamma                111.53(4)
_cell_formula_units_Z            2
_cell_length_a                   13.671(8)
_cell_length_b                   15.468(7)
_cell_length_c                   19.184(9)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      38.3
_cell_measurement_theta_min      6.4
_cell_volume                     3597(4)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5.03, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'Siemens 15 kW rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9383
_diffrn_reflns_theta_full        56.14
_diffrn_reflns_theta_max         56.14
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.983
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XABS2: an empirical absorption correction program. Parkin, S.; Moezzi,
 B.; Hope, H. J. Appl. Cryst. 1995, 28, 53-56.
;
_exptl_crystal_colour            'pale green/brown dichroic'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+0.5177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                5002
_reflns_number_total             9383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990567k_4.cif
_cod_data_source_block           mn913
_cod_original_cell_volume        3597(3)
_cod_database_code               4320857