Bifunctional Chalcogen Linkers for the Stepwise Generation of Multimetallic Assemblies and Functionalized Nanoparticles.
Robson, Jonathan A.; Gonzàlez de Rivera, Ferran; Jantan, Khairil A.; Wenzel, Margot N.; White, Andrew J. P.; Rossell, Oriol; Wilton-Ely, James D E T; Inorganic chemistry 55 (2016) 12982–12996; doi:10.1021/acs.inorgchem.6b02409

data_4349327
_publ_section_title
;
 Bifunctional Chalcogen Linkers for the Stepwise Generation of
 Multimetallic Assemblies and Functionalized Nanoparticles.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12982
_journal_page_last               12996
_journal_paper_doi               10.1021/acs.inorgchem.6b02409
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C77 H58 Au Cl N2 O6 P3 Re Ru S, 3.5(C H2 Cl2)'
_chemical_formula_sum            'C80.5 H65 Au Cl8 N2 O6 P3 Re Ru S'
_chemical_formula_weight         2049.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                70.190(3)
_cell_angle_beta                 73.377(3)
_cell_angle_gamma                75.105(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3062(4)
_cell_length_b                   14.7789(5)
_cell_length_c                   21.4417(6)
_cell_measurement_reflns_used    5919
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.2910
_cell_measurement_theta_min      2.7860
_cell_volume                     4021.9(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23091
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         2.301
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.910
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         15727
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+6.8313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11383
_reflns_number_total             15727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02409_si_002.cif
_cod_data_source_block           21
_cod_original_formula_sum        'C80.50 H65 Au Cl8 N2 O6 P3 Re Ru S'
_cod_database_code               4349327
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7133
_shelx_hkl_checksum              59010
_shelx_fab_checksum              12987