Mono- and dinuclear luminescent 1,1'-biisoquinoline gold(I) complexes
Manuel Bardaji; Ana B. Miguel-Coello; Pablo Espinet; Inorganica Chimica Acta 392 (2012) 91–98; doi:10.1016/j.ica.2012.06.024

data_1512459
_publ_section_title
;
 Mono- and dinuclear luminescent 1,1'-biisoquinoline gold(I) complexes
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              91
_journal_page_last               98
_journal_paper_doi               10.1016/j.ica.2012.06.024
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C46 H38 Au2 F6 N2 O7 P2 S2'
_chemical_formula_weight         1364.78
_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                80.849(12)
_cell_angle_beta                 74.947(11)
_cell_angle_gamma                67.006(11)
_cell_formula_units_Z            2
_cell_length_a                   11.769(8)
_cell_length_b                   13.871(10)
_cell_length_c                   16.878(12)
_cell_measurement_reflns_used    933
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      3.058
_cell_volume                     2444(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24663
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    6.220
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.500817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS; a Program for Absorption Correction with the
Siemens SMART system (1996).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         12068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+2.5020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                8656
_reflns_number_total             12068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-91-98-2.cif
_cod_data_source_block           mikel2m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512459