{4-[(7-Chloro-4-quinolyl)amino]-<i>N</i>,<i>N</i>-diethylpentanaminium}(triphenylphosphine)gold(I) dinitrate
Hitosugi-Levesque, Marina; Tanski, Joseph M.; Acta Crystallographica Section E 66 (2010) m1098–m1099; doi:10.1107/S1600536810031144

data_2227909
_publ_section_title
;
 {4-[(7-Chloro-4-quinolyl)amino]-<i>N</i>,<i>N</i>-diethylpentanaminium}(triphenylphosphine)gold(I)
 dinitrate
;
_journal_coeditor_code           PV2313
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1098
_journal_page_last               m1099
_journal_paper_doi               10.1107/S1600536810031144
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Au (C18 H27 Cl N3) (C18 H15 P)] (N O3)2'
_chemical_formula_moiety         'C36 H42 Au Cl N3 P 2+, 2(N O3 -)'
_chemical_formula_sum            'C36 H42 Au Cl N5 O6 P'
_chemical_formula_weight         904.13
_chemical_name_systematic
;
{4-[(7-Chloro-4-quinolyl)amino]-<i>N</i>,<i>N</i>-
diethylpentanaminium}(triphenylphosphine)gold(I) dinitrate
;
_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                85.8660(10)
_cell_angle_beta                 88.1260(10)
_cell_angle_gamma                86.5100(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2456(5)
_cell_length_b                   13.1914(6)
_cell_length_c                   13.6301(7)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.60
_cell_volume                     1833.22(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25641
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    4.181
_exptl_absorpt_correction_T_max  0.8182
_exptl_absorpt_correction_T_min  0.3306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.837
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10116
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.2240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                8781
_reflns_number_total             10116
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2313.cif
_cod_data_source_block           I
_cod_database_code               2227909
_cod_database_fobs_code          2227909