Dichlorido(4,7-diphenyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')gold(III) tetrachloridoaurate(III)
Ahmadi, Roya; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m1156–m1157; doi:10.1107/S1600536808025476

data_2219362
_publ_section_title
;Dichlorido(4,7-diphenyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')gold(III)
 tetrachloridoaurate(III)
;
_journal_coeditor_code           HK2509
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1156
_journal_page_last               m1157
_journal_paper_doi               10.1107/S1600536808025476
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Au Cl2 (C24 H16 N2)] [Au Cl4]'
_chemical_formula_moiety         'C24 H16 Au Cl2 N2 +, Au Cl4 -'
_chemical_formula_sum            'C24 H16 Au2 Cl6 N2'
_chemical_formula_weight         939.03
_chemical_name_systematic
;
Dichlorido(4,7-diphenyl-1,10-phenanthroline-\k^2^N,<i>N</i>')gold(III)
tetrachloridoaurate(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.207(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.2625(16)
_cell_length_b                   13.7608(6)
_cell_length_c                   14.4292(9)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      1.68
_cell_volume                     5115.2(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18667
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.104
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
shape of crystal determined optically
(PROGRAM? Reference?)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.016
_refine_ls_extinction_coef       0.00055(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+20.7667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                6404
_reflns_number_total             6864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2509.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219362
_cod_database_fobs_code          2219362