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_1512458
_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            'C26 H30 Au2 F6 N2 O6 P2 S2'
_chemical_formula_weight         1100.51
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.948(3)
_cell_length_b                   16.785(4)
_cell_length_c                   16.495(4)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.889
_cell_measurement_theta_min      3.146
_cell_volume                     3584.9(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34491
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    8.452
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.237895
_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    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                6554
_reflns_number_total             8728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-91-98-1.cif
_cod_data_source_block           patrim1
_cod_original_cell_volume        3584.7(14)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               1512458