Synthesis, Solid-State Crystal Structure, and Reactivity of a Monomeric Copper(I) Anilido Complex
Elizabeth D. Blue; Amelia Davis; David Conner; T. Brent Gunnoe; Paul D. Boyle; P. S. White; Journal of the American Chemical Society 125 (2003) 9435–9441; doi:10.1021/ja0353659

data_4114031
_publ_contact_author_address
;    
Department of Chemistry
North Carolina State University    
Campus Box 8204
Raleigh, NC 27696
;
_publ_contact_author_email       brent_gunnoe@ncsu.edu
_publ_contact_author_fax         919-515-8909
_publ_contact_author_name        'T. Brent Gunnoe'
_publ_contact_author_phone       919-513-3704
_publ_section_title
;
 Synthesis, Solid-State Crystal Structure, and Reactivity of a Monomeric
 Copper(I) Anilido Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9435
_journal_page_last               9441
_journal_paper_doi               10.1021/ja0353659
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C29 H56 Cu N P2 O0.50 '
_chemical_formula_sum            'C29 H56 Cu N O0.5 P2'
_chemical_formula_weight         552.26
_chemical_name_systematic
;
(dtbpe)Cu(NHPh) (6).
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.58(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   19.486(4)
_cell_length_b                   14.682(3)
_cell_length_c                   21.649(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    148
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      16.00
_cell_volume                     6107(3)
_computing_cell_refinement       'Nonius CAD4 Argus'
_computing_data_collection       'Nonius CAD4 Argus'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      148
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10641
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .84
_exptl_absorpt_correction_T_max  .9985
_exptl_absorpt_correction_T_min  .9337
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'NRCVAX ABSORP'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       prism
_exptl_crystal_F_000             2405.28
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.28
_refine_diff_density_min         -.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6025
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_obs          .067
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .069
_refine_ls_wR_factor_obs         .068
_reflns_number_observed          6044
_reflns_number_total             10641
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ja0353659si20030328_033625_3.cif
_cod_data_source_block           x03008
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C29 H56 Cu N P2 O0.50 '
_cod_database_code               4114031