Structural Diversity in Paddlewheel Dirhodium(II) Compounds through Ionic Interactions: Electronic and Redox Properties
Amo-Ochoa, Pilar; Jiménez-Aparicio, Reyes; Perles, Josefina; Torres, M. Rosario; Gennari, Marcello; Zamora, Félix; Crystal Growth & Design 13 (2013) 4977–; doi:10.1021/cg4011532

data_4508483
_publ_section_title
;
 Structural Diversity in Paddlewheel Dirhodium(II) Compounds through Ionic
 Interactions: Electronic and Redox Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4977
_journal_paper_doi               10.1021/cg4011532
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C9 H12 N Na O10 Rh2'
_chemical_formula_weight         523.01
_chemical_name_common            P132Rh
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 105.2630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3851(2)
_cell_length_b                   12.1694(3)
_cell_length_c                   15.5635(4)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      23.4305
_cell_measurement_theta_min      2.5261
_cell_volume                     1532.11(7)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23842
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+2.6424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                2107
_reflns_number_total             2798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4011532_si_001.cif
_cod_data_source_block           C2
_cod_database_code               4508483