Bis(hydrosulfido)-bridged dinuclear rhodium(I) complexes as a platform for the synthesis of trinuclear sulfido aggregates with the core [MRh2(μ3-S2)] (M = Rh, Ir, Pd, Pt, Ru).
Castarlenas, Ricardo; Cunchillos, Carmen; Gómez-Bautista, Daniel; Jiménez, M Victoria; Lahoz, Fernando J.; Miranda, José R; Oro, Luis A.; Pérez-Torrente, Jesús J; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3471–3481; doi:10.1039/c2dt32680a

data_7022449
_publ_section_title
;
 Bis(hydrosulfido)-bridged dinuclear rhodium(I) complexes as a platform
 for the synthesis of trinuclear sulfido aggregates with the core
 [MRh2(\m3-S2)] (M = Rh, Ir, Pd, Pt, Ru).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3471
_journal_page_last               3481
_journal_paper_doi               10.1039/c2dt32680a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C78 H66 O12 P4 Rh2 Ru S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C78.5 H67 Cl O12 P4 Rh2 Ru S2'
_chemical_formula_weight         1732.66
_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                89.6900(10)
_cell_angle_beta                 68.6920(10)
_cell_angle_gamma                83.6650(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1988(9)
_cell_length_b                   16.1145(11)
_cell_length_c                   17.0522(11)
_cell_measurement_reflns_used    23318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3545
_cell_measurement_theta_min      2.545
_cell_volume                     3610.2(4)
_computing_cell_refinement       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39759
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.8628
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1754
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.168
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         18257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+3.5978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                15945
_reflns_number_total             18257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32680a.txt
_cod_data_source_block           compnd_11
_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_formula_sum        'C78.50 H67 Cl O12 P4 Rh2 Ru S2'
_cod_database_code               7022449