Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzyl]-1-(pyridin-2-yl)methanamine-κ<i>P</i>}gold(I)
Traut, Telisha; Kriel, Frederik H.; van Zyl, Werner E.; Williams, D. Bradley G.; Acta Crystallographica Section E 67 (2011) m1625–; doi:10.1107/S1600536811044205

data_2232479
_publ_section_title
;
 Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzyl]-1-(pyridin-2-yl)methanamine-\k<i>P</i>}gold(I)
;
_journal_coeditor_code           TK5001
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1625
_journal_paper_doi               10.1107/S1600536811044205
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Au Cl (C25 H23 N2 P)]'
_chemical_formula_moiety         'C25 H23 Au Cl N2 P'
_chemical_formula_sum            'C25 H23 Au Cl N2 P'
_chemical_formula_weight         614.84
_chemical_name_systematic
;
Chlorido{<i>N</i>-[2-(diphenylphosphanyl)benzyl]-1-(pyridin-2-yl)methanamine-
\k<i>P</i>}gold(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.128(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5888(9)
_cell_length_b                   14.1443(10)
_cell_length_c                   13.2354(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2252.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13864
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    6.736
_exptl_absorpt_correction_T_max  0.5590
_exptl_absorpt_correction_T_min  0.3031
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                4399
_reflns_number_total             5572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232479
_cod_database_fobs_code          2232479