Synthesis, Characterization, Structure, and Selective Cu2+Sensing Studies of an Alkynylgold(I) Complex Containing the Dipicolylamine Receptor
He, Xiaoming; Zhu, Nianyong; Yam, Vivian Wing-Wah; Organometallics 28 (2009) 3621–; doi:10.1021/om900148g

data_4069342
_publ_section_title
;
 Synthesis, Characterization, Structure, and Selective Cu2+Sensing Studies
 of an Alkynylgold(I) Complex Containing the Dipicolylamine Receptor
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3621
_journal_paper_doi               10.1021/om900148g
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C38 H31 Au N3 O2 P S'
_chemical_formula_sum            'C38 H31 Au N3 O2 P S'
_chemical_formula_weight         821.65
_chemical_name_systematic
;
 ?
;
_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                94.23(2)
_cell_angle_beta                 97.45(2)
_cell_angle_gamma                102.29(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8972(10)
_cell_length_b                   9.6498(10)
_cell_length_c                   20.638(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1707.3(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9935
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    ride-on
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0298P)^2^+0.2997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                5819
_reflns_number_total             6326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900148g_si_002.cif
_cod_data_source_block           wt1573
_cod_original_cell_volume        1707.3(3)
_cod_database_code               4069342