Synthesis and Characterization of Neutral Luminescent Diphosphine Pyrrole- and Indole-Aldimine Copper(I) Complexes
Marco G. Crestani; Gerald F. Manbeck; William W. Brennessel; Theresa M. McCormick; Richard Eisenberg; Inorganic Chemistry 50 (2011) 7172–7188; doi:10.1021/ic2007588

data_4325798
_publ_section_title
;
 Synthesis and Characterization of Neutral Luminescent Diphosphine
 Pyrrole- and Indole-Aldimine Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7172
_journal_page_last               7188
_journal_paper_doi               10.1021/ic2007588
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C41 H32 Cu N O2 P2, C H2 Cl2'
_chemical_formula_sum            'C42 H34 Cl2 Cu N O2 P2'
_chemical_formula_weight         781.08
_chemical_name_common            eismc11
_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                88.946(2)
_cell_angle_beta                 74.641(2)
_cell_angle_gamma                71.779(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6574(12)
_cell_length_b                   14.2582(18)
_cell_length_c                   14.5937(19)
_cell_measurement_reflns_used    3827
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.65
_cell_measurement_theta_min      2.32
_cell_volume                     1836.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39666
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_correction_T_min  0.7126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         15924
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0473P)^2^+0.6320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                12515
_reflns_number_total             15924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007588_si_002_5.cif
_cod_data_source_block           5
_cod_database_code               4325798