Synthesis and properties of alkynethiolate gold(i) complexes
Lardiés, Nora; Romeo, Inocencio; Cerrada, Elena; Laguna, Mariano; Skabara, Peter J.; Dalton Transactions  (2007) 5329–; doi:10.1039/b708966j

data_7006101
_publ_section_title
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 Synthesis and properties of alkynethiolate gold(i) complexes
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_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5329
_journal_paper_doi               10.1039/b708966j
_journal_year                    2007
_chemical_formula_sum            'C24 H18 Au P S2'
_chemical_formula_weight         598.44
_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                72.878(2)
_cell_angle_beta                 79.661(2)
_cell_angle_gamma                68.013(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0385(9)
_cell_length_b                   12.8538(12)
_cell_length_c                   18.5414(17)
_cell_measurement_temperature    273(2)
_cell_volume                     2113.6(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'WinGX v1.10.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.688
_diffrn_measured_fraction_theta_max 0.688
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi and Omega Scans'
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.1580
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16867
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    7.241
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   'multi-scan correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.704
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      0.712
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                4948
_reflns_number_total             7228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708966j.txt
_cod_data_source_block           ele61asl
_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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006101