Synthesis and luminescence modulation of pyrazine-based gold(III) pincer complexes
Julio Fernandez-Cestau; Benoit Bertrand; Maria Blaya; Garth A. Jones; Thomas J. Penfold; Manfred Bochmann; Chem.Commun. 51 (2015) 16629–; doi:10.1039/C5cc07523H

data_7118069
_publ_section_title
;
 Synthesis and luminescence modulation of pyrazine-based gold(III) pincer
 complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              16629
_journal_paper_doi               10.1039/C5cc07523H
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H31 Au1 N2'
_chemical_formula_sum            'C32 H31 Au N2'
_chemical_formula_weight         640.55
_chemical_properties_physical    Light-sensitive
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-05-14T11:10:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-08-09 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4040(3)
_cell_length_b                   13.1184(4)
_cell_length_c                   23.6000(7)
_cell_measurement_reflns_used    16935
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.9208
_cell_measurement_theta_min      2.8727
_cell_measurement_wavelength     0.71073
_cell_volume                     2601.83(14)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
        (compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
        (compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
        (compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'DIRDIF08 (Beurskens et al, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.005
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9839
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.016355
_diffrn_orient_matrix_UB_12      -0.0490313
_diffrn_orient_matrix_UB_13      0.0112303
_diffrn_orient_matrix_UB_21      0.0041071
_diffrn_orient_matrix_UB_22      0.0210971
_diffrn_orient_matrix_UB_23      0.0276185
_diffrn_orient_matrix_UB_31      -0.0827017
_diffrn_orient_matrix_UB_32      -0.0086764
_diffrn_orient_matrix_UB_33      0.003751
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41782
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        27.4248
_diffrn_reflns_theta_max         29.9208
_diffrn_reflns_theta_min         2.8727
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.677
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.44404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
        (compiled Sep 14 2012,17:21:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.134
_refine_diff_density_min         -3.982
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0071P)^2^+27.1091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0
_reflns_number_gt                6336
_reflns_number_total             7043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07523h2.cif
_cod_data_source_block           shelx2
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7118069
_shelx_estimated_absorpt_t_min   0.396
_shelx_estimated_absorpt_t_max   0.764