Solid-State 63Cu and 65Cu NMR Spectroscopy of Inorganic and Organometallic Copper(I) Complexes
Joel A. Tang; Bobby D. Ellis; Timothy H. Warren; John V. Hanna; Charles L. B. Macdonald; Robert W. Schurko; Journal of the American Chemical Society 129 (2007) 13049–13065; doi:10.1021/ja073238x

data_4110093
_publ_contact_author_address
;
Department of Chemistry & Biochemistry
University of Windsor
Windsor, Ontario
N9B 3P4
Canada
;
_publ_contact_author_email       rschurko@uwindsor.ca
_publ_contact_author_name        'Robert W. Schurko'
_publ_section_title
;
 Solid-State 63Cu and 65Cu NMR Spectroscopy of Inorganic and
 Organometallic Copper(I) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13049
_journal_page_last               13065
_journal_paper_doi               10.1021/ja073238x
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C11 H20 Cu P'
_chemical_formula_sum            'C11 H20 Cu P'
_chemical_formula_weight         246.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 115.828(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5926(7)
_cell_length_b                   10.8150(10)
_cell_length_c                   8.5288(8)
_cell_measurement_reflns_used    5387
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.65
_cell_volume                     630.37(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5370
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1502
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0747
_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^)+(0.0385P)^2^+2.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                1452
_reflns_number_total             1502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073238xsi20070507_061247.cif
_cod_data_source_block           p21m
_cod_database_code               4110093