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_7118070
_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_formula_sum            'C30 H35 Au N2'
_chemical_formula_weight         620.56
_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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2015-06-30T13:37:30-00:00
_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                90.0000(10)
_cell_angle_beta                 104.680(13)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   12.3700(9)
_cell_length_b                   12.3194(9)
_cell_length_c                   18.1788(13)
_cell_measurement_reflns_used    33224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     2679.9(4)
_computing_cell_refinement
;
        CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_collection
;
        CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction
;
        CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device
;
        AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
        Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.054708
_diffrn_orient_matrix_UB_12      0.048659
_diffrn_orient_matrix_UB_13      0.040287
_diffrn_orient_matrix_UB_21      0.004298
_diffrn_orient_matrix_UB_22      0.048772
_diffrn_orient_matrix_UB_23      -0.064744
_diffrn_orient_matrix_UB_31      -0.032047
_diffrn_orient_matrix_UB_32      0.038518
_diffrn_orient_matrix_UB_33      0.026889
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.678
_diffrn_reflns_theta_min         2.444
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    5.509
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1232
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+1.5341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0
_reflns_number_gt                5659
_reflns_number_total             6151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07523h2.cif
_cod_data_source_block           shelx3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7118070
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.699