Substituent Effects in Five Oxo-Centered Trinuclear Rhodium(III) Clusters
Houston, Jacqueline R.; Olmstead, Marilyn M.; Casey, William H.; Inorganic Chemistry 45 (2006) 7799–7805; doi:10.1021/ic060837g

data_4332781
_publ_section_title
;
 Substituent Effects in Five Oxo-Centered Trinuclear Rhodium(III) Clusters
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7799
_journal_page_last               7805
_journal_paper_doi               10.1021/ic060837g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '(C18 H30 Cl6 O16 Rh3), (Cl O4), 0.5O(H2 O)'
_chemical_formula_sum            'C18 H31 Cl7 O20.5 Rh3'
_chemical_formula_weight         1132.31
_chemical_name_common            'Rh trimer, R=CH2CH2Cl'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.823(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1180(9)
_cell_length_b                   12.6539(9)
_cell_length_c                   24.0347(18)
_cell_measurement_reflns_used    5472
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.3
_cell_volume                     3677.3(5)
_computing_cell_refinement       'SAINT 6.45A (Bruker, 2002)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39371
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Shedrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8439
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+34.6468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                6378
_reflns_number_total             8439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic060837gsup2.cif
_cod_data_source_block           mn1751
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H31 Cl7 O20.50 Rh3'
_cod_database_code               4332781