Di-μ-carbonyl-bis[bis(triphenylphosphane)rhodium(0)](<i>Rh</i>—<i>Rh</i>) acetone disolvate
Gueorguieva, Petia G.; Laneman, Scott A.; Stanley, George G.; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) m1408–m1409; doi:10.1107/S1600536812043528

data_2236466
_publ_section_title
;
 Di-\m-carbonyl-bis[bis(triphenylphosphane)rhodium(0)](<i>Rh</i>---<i>Rh</i>)
 acetone disolvate
;
_journal_coeditor_code           LH5542
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1408
_journal_page_last               m1409
_journal_paper_doi               10.1107/S1600536812043528
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh2 (C18 H15 P)4 (C O)2], 2C3 H6 O'
_chemical_formula_moiety         'C74 H60 P4 O2 Rh2, 2(C3 H6 O)'
_chemical_formula_sum            'C80 H72 O4 P4 Rh2'
_chemical_formula_weight         1427.16
_chemical_name_systematic
;
Di-\m-carbonyl-bis[bis(triphenylphosphane)rhodium(0)](<i>Rh</i>---<i>Rh</i>)
acetone disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.535(3)
_cell_length_b                   13.0758(11)
_cell_length_c                   24.650(2)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.62
_cell_volume                     6837.1(16)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and SQUEEZE in PLATON (Spek, 2009)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0264
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6874
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_correction_T_min  0.7966
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
Each solvent accessible cavity associated with a dirhodium molecule
(estimated volume 288 \%A^3^) contains two disordered acetone molecules,
for which no reasonable model could be developed. Therefore, the observed
structure amplitudes were modified by PLATON (Spek, 1990) to eliminate
the diffuse electron density (71 electrons) found in each cavity. The
solvent is included in the formula, FW, density, etc., but is not in the
refined model.
;
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.273
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.3727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                5170
_reflns_number_total             6718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5542.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236466
_cod_database_fobs_code          2236466