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_4324856
_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         'C50 H38 Cl Cu N4 P2, 0.25(C4 H8 O)'
_chemical_formula_sum            'C51 H40 Cl Cu N4 O0.25 P2'
_chemical_formula_weight         873.80
_chemical_name_common            eisjfm48
_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                87.334(8)
_cell_angle_beta                 70.893(6)
_cell_angle_gamma                82.130(6)
_cell_formula_units_Z            4
_cell_length_a                   13.006(4)
_cell_length_b                   16.949(6)
_cell_length_c                   19.756(8)
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      19.64
_cell_measurement_theta_min      2.27
_cell_volume                     4076(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2963
_diffrn_reflns_av_sigmaI/netI    0.3272
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44205
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.8808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         14414
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2435
_refine_ls_R_factor_gt           0.0856
_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^)+(0.0215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                5353
_reflns_number_total             14414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102338g_si_002_2.cif
_cod_data_source_block           4
_cod_original_cell_volume        4076(2)
_cod_database_code               4324856