Reversible dioxygen binding on asymmetric dinuclear rhodium centres
Takayuki Nakajima; Miyuki Sakamoto; Sachi Kurai; Bunsho Kure; Tomoaki Tanase; Chem.Commun. 49 (2013) 5250–; doi:10.1039/c3cc41815d

data_7109350
_publ_section_title
;
 Reversible dioxygen binding on asymmetric dinuclear rhodium centres
;
_journal_name_full               Chem.Commun.
_journal_page_first              5250
_journal_paper_doi               10.1039/c3cc41815d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C60 H69 Cl2 N O2 P4 Rh2'
_chemical_formula_sum            'C60 H69 Cl2 N O2 P4 Rh2'
_chemical_formula_weight         1236.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.683(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.687(5)
_cell_length_b                   14.485(6)
_cell_length_c                   29.226(11)
_cell_measurement_reflns_used    14623
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.12
_cell_volume                     5792(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            66152
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544.00
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.055
_refine_diff_density_max         2.760
_refine_diff_density_min         -1.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     648
_refine_ls_number_reflns         13179
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0743P)^2^+6.4246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                10861
_reflns_number_total             13179
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc41815d.txt
_cod_data_source_block           '[Rh2Cl2(dpmppp)(DipNC)](1b)'
_cod_database_code               7109350