Synthesis, Structural Characterization, and Luminescence Studies of Gold(I) and Gold(III) Complexes with a Triphosphine Ligand
Manuel Bardají; Antonio Laguna; Víctor M. Orera; M. Dolores Villacampa; Inorganic Chemistry 37 (1998) 5125–5130; doi:10.1021/ic9801342

data_4323047
_publ_contact_author_email       dvilla@posta.unizar.es
_publ_section_title
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 Synthesis, Structural Characterization, and Luminescence Studies of
 Gold(I) and Gold(III) Complexes with a Triphosphine Ligand
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5125
_journal_page_last               5130
_journal_paper_doi               10.1021/ic9801342
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C50 H29 Au F15 P3'
_chemical_formula_weight         1204.61
_chemical_name_systematic
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 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.930(2)
_cell_length_b                   16.378(3)
_cell_length_c                   21.262(9)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     4500(2)
_computing_cell_refinement       Dif4
_computing_data_collection       Dif4
_computing_data_reduction        Redu4
_computing_molecular_graphics    'Siemens xp'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens Stoe AED-2'
_diffrn_measurement_method       Omega/theta
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10058
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.475
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0941
_refine_ls_wR_factor_obs         0.0803
_reflns_number_observed          5585
_reflns_number_total             7905
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9801342_2.cif
_cod_data_source_block           lola20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4499.9(22)
_cod_database_code               4323047