Configurational Isomerization of Dinuclear Iridium and Rhodium Complexes with a Series of NPPN Ligands, 2-PyCH2(Ph)P(CH2)nP(Ph)CH2-2-Py (Py = Pyridyl,n= 2–4)
Nakajima, Takayuki; Fukushima, Yuki; Tsuji, Minori; Hamada, Naoko; Kure, Bunsho; Tanase, Tomoaki; Organometallics 32 (2013) 7470–; doi:10.1021/om400965j

data_4082165
_publ_section_title
;
 Configurational Isomerization of Dinuclear Iridium and Rhodium Complexes
 with a Series of NPPN Ligands, 2-PyCH2(Ph)P(CH2)nP(Ph)CH2-2-Py (Py =
 Pyridyl,n= 2--4)
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7470
_journal_paper_doi               10.1021/om400965j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C28 H36 B2 N2 P2 '
_chemical_formula_sum            'C28 H36 B2 N2 P2'
_chemical_formula_weight         484.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.066(18)
_cell_angle_beta                 89.81(2)
_cell_angle_gamma                68.865(15)
_cell_formula_units_Z            2
_cell_length_a                   9.344(4)
_cell_length_b                   12.029(6)
_cell_length_c                   13.430(8)
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1399.5(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10806
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             516.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5962
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0017Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                3900
_reflns_number_total             5962
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om400965j_si_002.cif
_cod_data_source_block           '__rac-L4(BH3)2'
_cod_original_cell_volume        1399.6(12)
_cod_original_formula_sum        'C28 H36 B2 N2 P2 '
_cod_database_code               4082165