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_4332782
_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_sum            'C12 H18 Cl4 O10 Rh2'
_chemical_formula_weight         669.88
_chemical_name_common            'Rh~2~(O~2~CR)~4~(H~2~O)~2~, R=CH~2~CH~2~Cl'
_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                 90.295(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.3174(17)
_cell_length_b                   29.568(4)
_cell_length_c                   21.286(3)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.25
_cell_volume                     8382(2)
_computing_cell_refinement       'Bruker SAINT (2005)'
_computing_data_collection       'Bruker Apex2 (2005)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       '\w and \f'
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            142922
_diffrn_reflns_theta_full        31.55
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.512
_refine_diff_density_min         -2.985
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         27848
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+90.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                24235
_reflns_number_total             27848
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic060837gsup5.cif
_cod_data_source_block           mn1760
_cod_original_cell_volume        8381.6(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4332782