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_4328667
_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 H38 N P Rh, C F3 O3 S'
_chemical_formula_sum            'C26 H38 F3 N O3 P Rh S'
_chemical_formula_weight         635.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.452(1)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9971(1)
_cell_length_b                   20.1773(3)
_cell_length_c                   14.1321(2)
_cell_measurement_reflns_used    57136
_cell_measurement_temperature    30(1)
_cell_measurement_theta_max      50.32
_cell_measurement_theta_min      1.56
_cell_volume                     2772.44(6)
_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 0.891
_diffrn_measured_fraction_theta_max 0.891
_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     0.54856
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.01888
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            57136
_diffrn_reflns_theta_full        50.317
_diffrn_reflns_theta_max         50.32
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1569
_refine_ls_number_reflns         57136
_refine_ls_number_restraints     494
_refine_ls_restrained_S_all      1.970
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.013
_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          0.0317
_refine_ls_wR_factor_ref         0.0214
_reflns_number_gt                47301
_reflns_number_total             57136
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic2026347_si_002_1.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_Hall     'P 2yn'
_cod_database_code               4328667