N-Heterocyclic Carbene Coinage Metal Complexes Containing Naphthalimide Chromophore: Design, Structure, and Photophysical Properties
Lanoe, P.-H.; Najjari, B.; Hallez, F.; Gontard, G.; Amouri, H.; Inorganics 5 (2017) 58–; doi:10.3390/inorganics5030058

data_1556522
_publ_section_title
;
 N-Heterocyclic Carbene Coinage Metal Complexes Containing Naphthalimide
 Chromophore: Design, Structure, and Photophysical Properties
;
_journal_name_full               Inorganics
_journal_page_first              58
_journal_paper_doi               10.3390/inorganics5030058
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C20 H19 Au Cl N3 O2'
_chemical_formula_sum            'C20 H19 Au Cl N3 O2'
_chemical_formula_weight         565.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.669(1)
_cell_angle_beta                 70.888(1)
_cell_angle_gamma                76.465(1)
_cell_formula_units_Z            2
_cell_length_a                   9.3874(2)
_cell_length_b                   9.8339(2)
_cell_length_c                   12.0913(2)
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.23
_cell_volume                     979.82(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.575
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    7.663
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.071
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.8168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                5540
_reflns_number_total             5978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-2017-5-58.cif
_cod_data_source_block           bn2
_cod_database_code               1556522
_shelx_res_checksum              11854
_shelx_hkl_checksum              52653