Synthesis and crystal structure of di-chlorido-(1,10-phenanthroline-κ<sup>2</sup><i>N</i>,<i>N</i>')gold(III) hexa-fluorido-phosphate.
Ferraz de Paiva, Raphael Enoque; Nakahata, Douglas Hideki; Corbi, Pedro Paulo; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1048–1051; doi:10.1107/S2056989017008763

data_2311392
_publ_section_title
;
 Synthesis and crystal structure of
 di-chlorido-(1,10-phenanthroline-\k<sup>2</sup><i>N</i>,<i>N</i>')gold(III)
 hexa-fluorido-phosphate.
;
_journal_coeditor_code           WM5398
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1048
_journal_page_last               1051
_journal_paper_doi               10.1107/S2056989017008763
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Au Cl2 (C12 H8 N2)] P F6'
_chemical_formula_moiety         'C12 H8 Au Cl2 N2 +, F6 P -'
_chemical_formula_sum            'C12 H8 Au Cl2 F6 N2 P'
_chemical_formula_weight         593.04
_chemical_name_systematic
;
Dichlorido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')gold(III)
hexafluoridophosphate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9983(7)
_cell_length_b                   15.2709(10)
_cell_length_c                   15.5153(10)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      3.38
_cell_volume                     3079.7(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2010)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2010)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15573
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    10.068
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                3192
_reflns_number_total             3822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5398sup1.cif
_cod_data_source_block           I
_cod_database_code               2311392
_shelx_hkl_checksum              26094
_shelx_res_checksum              26649