Novel dithiolene complexes incorporating conjugated electroactive ligands
Skabara, Peter J.; Pozo-Gonzalo, Cristina; Lardiés Miazza, Nora; Laguna, Mariano; Cerrada, Elena; Luquin, Asun; González, Blanca; Coles, Simon J.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William; Dalton Transactions  (2008) 3070–3079; doi:10.1039/b801187g

data_7003914
_publ_section_title
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 Novel dithiolene complexes incorporating conjugated electroactive
 ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3070
_journal_page_last               3079
_journal_paper_doi               10.1039/b801187g
_journal_year                    2008
_chemical_formula_sum            'C72 H58 Au N O4 P2 S6'
_chemical_formula_weight         1452.46
_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                105.418(4)
_cell_angle_beta                 100.449(4)
_cell_angle_gamma                99.858(4)
_cell_formula_units_Z            2
_cell_length_a                   11.101(3)
_cell_length_b                   15.888(4)
_cell_length_c                   19.945(5)
_cell_measurement_reflns_used    4513
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.177
_cell_volume                     3244.4(15)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection       'DENZO & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_publication_material  'WinGX v1.10.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi and Omega 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14816
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.713576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.659
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                6391
_reflns_number_total             9255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801187g.txt
_cod_data_source_block           16
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3244.5(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003914