Synthesis of Luminescent Alkynyl Gold Metalaligands Containing 2,2′-Bipyridine-5-yl and 2,2′:6′,2′′-Terpyridine-4-yl Donor Groups
Vicente, José; Gil-Rubio, Juan; Barquero, Natalia; Jones, Peter G.; Bautista, Delia; Organometallics 27 (2008) 646–; doi:10.1021/om7009123

data_4070653
_publ_section_title
;
 Synthesis of Luminescent Alkynyl Gold Metalaligands Containing
 2,2&#x2032;-Bipyridine-5-yl and
 2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-Terpyridine-4-yl Donor Groups
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              646
_journal_paper_doi               10.1021/om7009123
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C60 H44 Au N5 P2'
_chemical_formula_weight         1093.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.802(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.492(3)
_cell_length_b                   12.3916(12)
_cell_length_c                   15.1409(15)
_cell_measurement_reflns_used    5039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.18
_cell_volume                     4644.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scan
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25052
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.284
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_correction_T_min  0.4940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+22.7639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                4629
_reflns_number_total             4752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7009123-file007.cif
_cod_data_source_block           1nba235as
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4070653