Pincer ligands with an all-phosphorus donor set: subtle differences between rhodium and palladium.
Bauer, Richard C.; Gloaguen, Yann; Lutz, Martin; Reek, Joost N. H.; de Bruin, Bas; van der Vlugt, Jarl Ivar; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8822–8829; doi:10.1039/c1dt10360a

data_7016390
_publ_section_title
;
 Pincer ligands with an all-phosphorus donor set: subtle differences
 between rhodium and palladium.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8822
_journal_page_last               8829
_journal_paper_doi               10.1039/c1dt10360a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C46 H44 Cl N3 P3 Rh, 1.5(C7 H8)'
_chemical_formula_sum            'C56.5 H56 Cl N3 P3 Rh'
_chemical_formula_weight         1008.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.887(2)
_cell_angle_beta                 99.603(2)
_cell_angle_gamma                109.560(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4830(6)
_cell_length_b                   12.4619(4)
_cell_length_c                   18.6500(6)
_cell_measurement_reflns_used    40186
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.74
_cell_volume                     2472.24(18)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Eval15, Twinabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47552
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2008/4
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         11346
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+1.5018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                10282
_reflns_number_total             11346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10360a.txt
_cod_data_source_block           l0057a
_cod_original_cell_volume        2472.24(17)
_cod_original_formula_sum        'C56.50 H56 Cl N3 P3 Rh'
_cod_database_code               7016390