Can a Formally Zwitterionic Rhodium(I) Complex Emulate the Charge Density of a Cationic Rhodium(I) Complex? A Combined Synchrotron X-ray and Theoretical Charge-Density Study
El-Eulmi Bendeif; Chérif F. Matta; Mark Stradiotto; Pierre Fertey; Claude Lecomte; Inorganic Chemistry 51 (2012) 3754–3769; doi:10.1021/ic2026347

data_4328668
_publ_section_title
;
 Can a Formally Zwitterionic Rhodium(I) Complex Emulate the Charge Density
 of a Cationic Rhodium(I) Complex? A Combined Synchrotron X-ray and
 Theoretical Charge-Density Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3754
_journal_page_last               3769
_journal_paper_doi               10.1021/ic2026347
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C25 H37 N P Rh'
_chemical_formula_sum            'C25 H37 N P Rh'
_chemical_formula_weight         485.430
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 109.269(1)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6410(1)
_cell_length_b                   16.8404(1)
_cell_length_c                   14.3917(2)
_cell_measurement_reflns_used    42449
_cell_measurement_temperature    30(1)
_cell_measurement_theta_max      48.38
_cell_measurement_theta_min      1.48
_cell_volume                     2205.71(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      30(1)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type
'High Resolution Diffractometer CRISTAL, SOLEIL, Saint Aubin, France'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Double crystal Si 111'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.54737
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42449
_diffrn_reflns_theta_full        48.377
_diffrn_reflns_theta_max         48.38
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.733
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         42449
_refine_ls_number_restraints     481
_refine_ls_restrained_S_all      1.733
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0231
_refine_ls_wR_factor_ref         0.0176
_reflns_number_gt                37162
_reflns_number_total             42449
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic2026347_si_002_2.cif
_cod_data_source_block           1z
_cod_database_code               4328668