Unprecedented Luminescent Heteropolynuclear Aggregates with Gold Thiolates as Building Blocks
Olga Crespo; M. Concepción Gimeno; Antonio Laguna; Fernando J. Lahoz; Carmen Larraz; Inorganic Chemistry 50 (2011) 9533–9544; doi:10.1021/ic201245q

data_4326368
_publ_section_title
;
 Unprecedented Luminescent Heteropolynuclear Aggregates with Gold
 Thiolates as Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9533
_journal_page_last               9544
_journal_paper_doi               10.1021/ic201245q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C56 H51 Ag2 Au2 F16 N4 O8.5 P2 S4'
_chemical_formula_weight         2019.86
_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                92.97(3)
_cell_angle_beta                 95.28(3)
_cell_angle_gamma                95.32(3)
_cell_formula_units_Z            2
_cell_length_a                   12.373(3)
_cell_length_b                   12.731(3)
_cell_length_c                   21.418(4)
_cell_measurement_reflns_used    6937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.697
_cell_measurement_theta_min      3.986
_cell_volume                     3338.8(13)
_computing_cell_refinement       'Crysalis RED'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.06
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       '\w rotations'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    5.231
_exptl_absorpt_correction_T_max  0.6797
_exptl_absorpt_correction_T_min  0.2618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       needle
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.087
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         11474
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0177P)^2^+96.6591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                10064
_reflns_number_total             11474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201245q_si_003.cif
_cod_data_source_block           c44s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3339.0(12)
_cod_original_formula_sum        'C56 H51 Ag2 Au2 F16 N4 O8.50 P2 S4'
_cod_database_code               4326368