Syntheses and Structures of Closely Related Copper(I) Complexes of Tridentate (2-Pyridylmethyl)imine and (2-Pyridylmethyl)amine Ligands and Their Use in Mediating Atom Transfer Radical Polymerizations
Sara A. Turner; Zachary D. Remillard; Desire T. Gijima; Emily Gao; Robert D. Pike; Christopher Goh; Inorganic Chemistry 51 (2012) 10762–10773; doi:10.1021/ic3011585

data_4330631
_publ_section_title
;
 Syntheses and Structures of Closely Related Copper(I) Complexes of
 Tridentate (2-Pyridylmethyl)imine and (2-Pyridylmethyl)amine Ligands and
 Their Use in Mediating Atom Transfer Radical Polymerizations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10762
_journal_page_last               10773
_journal_paper_doi               10.1021/ic3011585
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C18 H24 Br2 Cu2 N4 O2), C2 H3 N'
_chemical_formula_sum            'C38 H51 Br4 Cu4 N9 O4'
_chemical_formula_weight         1271.68
_chemical_name_systematic
; 
 ? 
;
_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                89.655(2)
_cell_angle_beta                 72.465(2)
_cell_angle_gamma                84.594(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5478(2)
_cell_length_b                   10.7726(2)
_cell_length_c                   11.8274(2)
_cell_measurement_reflns_used    4622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.03
_cell_measurement_theta_min      3.92
_cell_volume                     1154.50(4)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXLE (Hubschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15854
_diffrn_reflns_theta_full        58.57
_diffrn_reflns_theta_max         58.57
_diffrn_reflns_theta_min         3.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.523
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.4961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       plate
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.888
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0513P)^2^+1.5489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2654
_reflns_number_total             3168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3011585_si_001_2.cif
_cod_data_source_block           Complex2_p1bar
_cod_database_code               4330631