2,9-Dimethyl-4,7-diphenyl-1,10-phenanthrolin-1-ium tetrachloridoaurate(III)
Yıldırım, Sema Öztürk; Akkurt, Mehmet; Safari, Nasser; Abedi, Anita; Amani, Vahid; McKee, Vickie; Acta Crystallographica Section E 65 (2009) m479–m480; doi:10.1107/S1600536809011994

data_2221703
_publ_section_title
;
 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthrolin-1-ium
 tetrachloridoaurate(III)
;
_journal_coeditor_code           HG2496
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m479
_journal_page_last               m480
_journal_paper_doi               10.1107/S1600536809011994
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C26 H21 N2) [Au Cl4]'
_chemical_formula_moiety         'C26 H21 N2 +, Au Cl4 -'
_chemical_formula_sum            'C26 H21 Au Cl4 N2'
_chemical_formula_weight         700.22
_chemical_name_systematic
;
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthrolin-1-ium tetrachloridoaurate(III)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5195(10)
_cell_length_b                   22.9565(17)
_cell_length_c                   7.5556(6)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.84
_cell_volume                     2345.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24337
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.749
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0229
_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^)+(0.026P)^2^+1.1102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                2835
_reflns_number_total             3265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2496.cif
_cod_data_source_block           I
_cod_database_code               2221703
_cod_database_fobs_code          2221703