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_4323046
_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            'C67 H60 Au4 Cl4 F6 O6 P6 S2'
_chemical_formula_weight         2254.76
_chemical_name_systematic
;

 ?

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_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
_cell_angle_alpha                107.21(2)
_cell_angle_beta                 102.02(2)
_cell_angle_gamma                108.50(2)
_cell_formula_units_Z            1
_cell_length_a                   11.167(2)
_cell_length_b                   13.495(3)
_cell_length_c                   15.468(3)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1990.7(9)
_computing_cell_refinement       'Siemens xscans'
_computing_data_collection       'Siemens xscans'
_computing_data_reduction        'Siemens xscans'
_computing_molecular_graphics    'Siemens xp'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7613
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.713
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.558
_refine_diff_density_min         -2.424
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.994
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_obs          0.0632
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1825
_refine_ls_wR_factor_obs         0.1583
_reflns_number_observed          3993
_reflns_number_total             6795
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9801342_1.cif
_cod_data_source_block           pepona
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0989P)^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^)+(0.0989P)^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        1990.7(7)
_cod_database_code               4323046