Oxygen Reduction to Water Mediated by a Dirhodium Hydrido-Chloride Complex
Thomas S. Teets; Timothy R. Cook; Brian D. McCarthy; Daniel G. Nocera; Journal of the American Chemical Society 133 (2011) 8114–8117; doi:10.1021/ja201972v

data_4106188
_publ_section_title
;
 Oxygen Reduction to Water Mediated by a Dirhodium Hydrido-Chloride
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8114
_journal_page_last               8117
_journal_paper_doi               10.1021/ja201972v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C31 H47.5 Cl3 F24 N4 O8 P4 Rh2'
_chemical_formula_weight         1496.28
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.8920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.021(3)
_cell_length_b                   11.0442(7)
_cell_length_c                   25.8534(16)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.25
_cell_volume                     10786.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            125079
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.8236
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       block
_exptl_crystal_F_000             5940
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         16465
_refine_ls_number_restraints     359
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+31.9373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                13961
_reflns_number_total             16465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201972v_si_004.cif
_cod_data_source_block           dfix
_cod_original_cell_volume        10786.1(11)
_cod_original_formula_sum        'C31 H47.50 Cl3 F24 N4 O8 P4 Rh2'
_cod_database_code               4106188