Structures and Luminescent Properties of Diethyldithiocarbamate-Bridged Polynuclear Gold(I) Cluster Complexes with Diphosphine/Triphosphine
Chen, Zhong-Ning; Li, Jia; Zhu, Xiaofeng; Zhang, Li-Yi; RSC Adv.  (2015) –; doi:10.1039/C5RA01831E

data_7220095
_publ_section_title
;
 Structures and Luminescent Properties of Diethyldithiocarbamate-Bridged
 Polynuclear Gold(I) Cluster Complexes with Diphosphine/Triphosphine
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA01831E
_journal_year                    2015
_chemical_formula_sum            'C55 H68 Au4.5 Cl2 F9 N4 P2 S8 Sb1.5'
_chemical_formula_weight         2414.43
_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
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.190(5)
_cell_angle_beta                 107.365(6)
_cell_angle_gamma                97.674(5)
_cell_formula_units_Z            2
_cell_length_a                   13.747(6)
_cell_length_b                   14.952(6)
_cell_length_c                   19.077(9)
_cell_measurement_reflns_used    12156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5438
_cell_measurement_theta_min      2.1972
_cell_volume                     3690(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0828
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    9.855
_exptl_absorpt_correction_T_max  0.139
_exptl_absorpt_correction_T_min  0.1034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
RIGAKU/MSC(2004), CrystalClear Version 1.3.6,  
  Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX77381-5209, USA
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2262
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.339
_refine_diff_density_min         -2.934
_refine_diff_density_rms         0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12976
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0838P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                8408
_reflns_number_total             12976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra01831e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C55 H68 Au4.50 Cl2 F9 N4 P2 S8 Sb1.50'
_cod_database_code               7220095