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_4110094
_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         'C27 H28 Cu P'
_chemical_formula_sum            'C27 H28 Cu P'
_chemical_formula_weight         447.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.842(2)
_cell_length_b                   10.1071(14)
_cell_length_c                   14.466(2)
_cell_measurement_reflns_used    6860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2316.2(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22954
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2000'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5214
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.8139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                4615
_reflns_number_total             5214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073238xsi20070507_061338.cif
_cod_data_source_block           pna21
_cod_original_cell_volume        2316.3(5)
_cod_database_code               4110094