The Anions [Cptt2Zr(μ-S)2M(CO)2]-(M = Rh, Ir) as Versatile Precursors for the Synthesis of Sulfido-Bridged Early−Late Heterotrimetallic (ELHT) Compounds†
Hernandez-Gruel, Marc A. F.; Dobrinovitch, Isabel T.; Lahoz, Fernando J.; Oro, Luis A.; Pérez-Torrente, Jesús J.; Organometallics 26 (2007) 6437–; doi:10.1021/om700749n

data_4073937
_publ_section_title
;
 The Anions [Cptt2Zr(\m-S)2M(CO)2]-(M = Rh, Ir) as Versatile Precursors
 for the Synthesis of Sulfido-Bridged Early&#x2212;Late Heterotrimetallic
 (ELHT) Compounds&#x2020;
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6437
_journal_paper_doi               10.1021/om700749n
_journal_volume                  26
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H57 Au Ir O2 P S2 Zr'
_chemical_formula_sum            'C46 H57 Au Ir O2 P S2 Zr'
_chemical_formula_weight         1217.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.805(2)
_cell_length_b                   17.604(2)
_cell_length_c                   18.045(3)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12.5
_cell_volume                     4703.0(11)
_computing_cell_refinement       'XSCANS v 2.2(SIEMENS)'
_computing_data_collection       'XSCANS v 2.2(SIEMENS)'
_computing_data_reduction        'XSCANS v 2.2(SIEMENS)'
_computing_molecular_graphics    'XP program, SHELXTL v 6.12, Bruker2001'
_computing_publication_material  'XP program, SHELXTL v 6.12, Bruker2001'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w/2q 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.308
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'North, Philips and Mathews, Acta Cryst. 1968, A24, 351.'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.142(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+3.1782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                6610
_reflns_number_total             8249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700749n-file001.cif
_cod_data_source_block           compd_9
_cod_original_cell_volume        4703.1(11)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4073937