Rhodium Complexes Bearing PAlP Pincer Ligands.
Hara, Naofumi; Saito, Teruhiko; Semba, Kazuhiko; Kuriakose, Nishamol; Zheng, Hong; Sakaki, Shigeyoshi; Nakao, Yoshiaki; Journal of the American Chemical Society 140 (2018) 7070–7073; doi:10.1021/jacs.8b04199

data_4132480
_publ_section_title
;
 Rhodium Complexes Bearing PAlP Pincer Ligands.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7070
_journal_page_last               7073
_journal_paper_doi               10.1021/jacs.8b04199
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C58 H86 Al2 N6 O4 P4 Rh2'
_chemical_formula_sum            'C58 H86 Al2 N6 O4 P4 Rh2'
_chemical_formula_weight         1315.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.964(4)
_cell_angle_beta                 84.286(5)
_cell_angle_gamma                86.941(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0006(14)
_cell_length_b                   15.272(3)
_cell_length_c                   22.694(4)
_cell_measurement_reflns_used    8360
_cell_measurement_temperature    143
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.10
_cell_volume                     3092.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25617
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.041
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     690
_refine_ls_number_reflns         13659
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0348P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                10120
_reflns_number_total             13659
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja8b04199_si_003.cif
_cod_data_source_block           15_06_085a
_cod_database_code               4132480