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_7109349
_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         'C53 H55 Cl8 N P4 Rh2'
_chemical_formula_sum            'C53 H55 Cl8 N P4 Rh2'
_chemical_formula_weight         1319.35
_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                 95.9511(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.404(7)
_cell_length_b                   14.372(8)
_cell_length_c                   30.132(12)
_cell_measurement_reflns_used    14182
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.48
_cell_volume                     5773(5)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0498
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            53741
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2664.00
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.710
_refine_diff_density_min         -1.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     651
_refine_ls_number_reflns         13176
_refine_ls_number_restraints     24
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0733P)^2^+10.1198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                11612
_reflns_number_total             13176
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc41815d.txt
_cod_data_source_block           '[Rh2Cl2(dpmppp)(XylNC)](1a)'
_cod_database_code               7109349