Photoluminescent Copper(I) Complexes with Amido-Triazolato Ligands
Gerald F. Manbeck; William W. Brennessel; Richard Eisenberg; Inorganic Chemistry 50 (2011) 3431–3441; doi:10.1021/ic102338g

data_4324855
_publ_section_title
;
 Photoluminescent Copper(I) Complexes with Amido-Triazolato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3431
_journal_page_last               3441
_journal_paper_doi               10.1021/ic102338g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C53 H45 Cu N4 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C61 H61 Cu N4 O2 P2'
_chemical_formula_weight         1007.62
_chemical_name_common            eisjfm20
_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                82.476(4)
_cell_angle_beta                 79.651(4)
_cell_angle_gamma                86.882(4)
_cell_formula_units_Z            2
_cell_length_a                   11.252(3)
_cell_length_b                   13.518(3)
_cell_length_c                   16.918(4)
_cell_measurement_reflns_used    3631
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.35
_cell_volume                     2508.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0983
_diffrn_reflns_av_sigmaI/netI    0.1410
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19070
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.8615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4900
_reflns_number_total             8801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102338g_si_002_1.cif
_cod_data_source_block           6
_cod_original_cell_volume        2508.2(10)
_cod_database_code               4324855