Structure and Properties of Neutral and Cationic Gold(III) Complexes from Substituted 2-(2'-Pyridyl)quinoline Ligands.
Laguna, Edward M.; Olsen, Pauline M.; Sterling, Michael D.; Eichler, Jack F.; Rheingold, Arnold L.; Larsen, Catharine H.; Inorganic chemistry  (2014) 141112094903002–; doi:10.1021/ic501965m

data_4341579
_publ_section_title
;
 Structure and Properties of Neutral and Cationic Gold(III) Complexes from
 Substituted 2-(2'-Pyridyl)quinoline Ligands.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141112094903002
_journal_paper_doi               10.1021/ic501965m
_journal_year                    2014
_chemical_formula_sum            'C23 H19 Au Cl3 N3 O'
_chemical_formula_weight         656.73
_chemical_name_common            larsen01
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.064(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2272(4)
_cell_length_b                   12.8348(7)
_cell_length_c                   24.2847(13)
_cell_measurement_reflns_used    8228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.89
_cell_volume                     2247.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13480
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    6.925
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0300P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4296
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501965m_si_002.cif
_cod_data_source_block           larsen01a
_cod_database_code               4341579
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.311
_shelxl_version_number           2013-3
_shelx_res_checksum              41434
_shelx_hkl_checksum              61343