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_4132478
_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         'C27 H43 Al Cl N3 P2'
_chemical_formula_sum            'C27 H43 Al Cl N3 P2'
_chemical_formula_weight         534.04
_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                76.321(11)
_cell_angle_beta                 70.418(10)
_cell_angle_gamma                83.516(11)
_cell_formula_units_Z            2
_cell_length_a                   11.416(3)
_cell_length_b                   11.745(3)
_cell_length_c                   12.139(3)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    143
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.09
_cell_volume                     1489.0(7)
_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    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12120
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.490
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572.00
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4315
_reflns_number_total             6537
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja8b04199_si_001.cif
_cod_data_source_block           15_03_127a
_cod_database_code               4132478