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_4324857
_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         'C52 H43 Cu N4 P2'
_chemical_formula_sum            'C52 H43 Cu N4 P2'
_chemical_formula_weight         849.38
_chemical_name_common            eisjfm25
_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                80.040(2)
_cell_angle_beta                 79.368(2)
_cell_angle_gamma                60.986(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7576(9)
_cell_length_b                   11.0452(9)
_cell_length_c                   20.4398(16)
_cell_measurement_reflns_used    7742
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.74
_cell_measurement_theta_min      2.26
_cell_volume                     2077.5(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48129
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.7470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         19741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                14440
_reflns_number_total             19741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102338g_si_002_3.cif
_cod_data_source_block           5
_cod_database_code               4324857