Coordinating Tectons: Bipyridyl-Terminated Group 8 Alkynyl Complexes
Koutsantonis, George A.; Jenkins, Gareth I.; Schauer, Phil A.; Szczepaniak, Barbara; Skelton, Brian W.; Tan, Colin; White, Allan H.; Organometallics 28 (2009) 2195–; doi:10.1021/om800992p

data_4068635
_publ_section_title
;
 Coordinating Tectons: Bipyridyl-Terminated Group 8 Alkynyl Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2195
_journal_paper_doi               10.1021/om800992p
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C18 H22 Au N2 P'
_chemical_formula_sum            'C18 H22 Au N2 P'
_chemical_formula_weight         494.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-10-10T12:38:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.363(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7136(3)
_cell_length_b                   3.05710(10)
_cell_length_c                   29.9700(10)
_cell_measurement_reflns_used    5235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.2487
_cell_measurement_theta_min      2.71
_cell_volume                     889.95(5)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_orient_matrix_UB_11      0.0022112754
_diffrn_orient_matrix_UB_12      -0.2142207713
_diffrn_orient_matrix_UB_13      0.00881316
_diffrn_orient_matrix_UB_21      -0.0449885022
_diffrn_orient_matrix_UB_22      -0.0714060373
_diffrn_orient_matrix_UB_23      -0.0170876244
_diffrn_orient_matrix_UB_31      0.0571451068
_diffrn_orient_matrix_UB_32      -0.0480143089
_diffrn_orient_matrix_UB_33      -0.0136018141
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            15013
_diffrn_reflns_theta_full        33.75
_diffrn_reflns_theta_max         34.25
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    8.353
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.60414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.517
_refine_diff_density_min         -1.854
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.044
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                2800
_reflns_number_total             3566
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om800992p_si_002.cif
_cod_data_source_block           gk232
_cod_original_sg_symbol_Hall     -P_2yc
_cod_database_code               4068635