Emission tuning in dinuclear gold complexes with diphosphanes containing alkyne and/or oligophenylene spacers.
Cámara, Jéssica; Crespo, Olga; Gimeno, M Concepción; Koshevoy, Igor O.; Laguna, Antonio; Ospino, Isaura; Smirnova, Ekaterina S.; Tunik, Sergey P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13891–13898; doi:10.1039/c2dt31019h

data_7020237
_publ_section_title
;
 Emission tuning in dinuclear gold complexes with diphosphanes containing
 alkyne and/or oligophenylene spacers.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13891
_journal_page_last               13898
_journal_paper_doi               10.1039/c2dt31019h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C85 H50 Au4 Cl2 F20 P4'
_chemical_formula_weight         2433.90
_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                106.60(3)
_cell_angle_beta                 115.98(3)
_cell_angle_gamma                93.65(3)
_cell_formula_units_Z            1
_cell_length_a                   12.886(3)
_cell_length_b                   13.589(3)
_cell_length_c                   13.618(3)
_cell_measurement_reflns_used    26406
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      35.1153
_cell_measurement_theta_min      4.1661
_cell_volume                     2004.4(11)
_computing_cell_refinement       'Crysalis CCD'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_detector_area_resol_mean 16.06
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       /w-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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    7.536
_exptl_absorpt_correction_T_max  0.7044
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.028
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6993
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+10.7136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                6710
_reflns_number_total             6993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31019h.txt
_cod_data_source_block           ol74
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2004.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020237