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_4325796
_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 H33 Cu N2 P2, 0.5(H2 O)'
_chemical_formula_sum            'C41 H34 Cu N2 O0.5 P2'
_chemical_formula_weight         688.18
_chemical_name_common            eismc08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.337(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.631(3)
_cell_length_b                   26.069(4)
_cell_length_c                   17.111(3)
_cell_measurement_reflns_used    3697
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      36.79
_cell_measurement_theta_min      2.69
_cell_volume                     6705(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            165018
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.7881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       rod
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         35726
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                21785
_reflns_number_total             35726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007588_si_002_3.cif
_cod_data_source_block           2
_cod_database_code               4325796