Pyridyl Gold(I) Alkynyls: A Synthetic, Structural, Spectroscopic, and Computational Study
Kilpin, Kelly J.; Horvath, Raphael; Jameson, Geoffrey B.; Telfer, Shane G.; Gordon, Keith C.; Crowley, James D.; Organometallics 29 (2010) 6186–; doi:10.1021/om1003978

data_4066327
_publ_section_title
;
 Pyridyl Gold(I) Alkynyls: A Synthetic, Structural, Spectroscopic, and
 Computational Study
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6186
_journal_paper_doi               10.1021/om1003978
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C19 H19 Au Fe N2 '
_chemical_formula_sum            'C19 H19 Au Fe N2'
_chemical_formula_weight         528.18
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-11-26T11:57:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.845(2)
_cell_angle_beta                 89.908(2)
_cell_angle_gamma                72.099(2)
_cell_formula_units_Z            4
_cell_length_a                   10.736(3)
_cell_length_b                   10.830(3)
_cell_length_c                   14.924(4)
_cell_measurement_reflns_used    1108
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      36.832
_cell_measurement_theta_min      4.800
_cell_volume                     1651.2(8)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) & Mercury (Macrae et al., 2006)'
_computing_publication_material
'SHELXTL-97 (Sheldrick, 2008) & enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.1793
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15404
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    9.753
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.118625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                3222
_reflns_number_total             6071
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om1003978_si_002.cif
_cod_data_source_block           pcf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H19 Au Fe N2 '
_cod_database_code               4066327