Homologous Series of Redox-Active, Dinuclear Cations [M2(O2CCH3)2(pynp)2]2+ (M = Mo, Ru, Rh) with the Bridging Ligand 2-(2-Pyridyl)-1,8-naphthyridine (pynp)
Cristian Saul Campos-Fernández; Lisa M. Thomson; José Ramón Galán-Mascarós; Xiang Ouyang; Kim R. Dunbar; Inorganic Chemistry 41 (2002) 1523–1533; doi:10.1021/ic010996u

data_4317714
_publ_section_title
;
 Homologous Series of Redox-Active, Dinuclear Cations
 [M2(O2CCH3)2(pynp)2]2+ (M = Mo, Ru, Rh) with the Bridging Ligand
 2-(2-Pyridyl)-1,8-naphthyridine (pynp)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1523
_journal_page_last               1533
_journal_paper_doi               10.1021/ic010996u
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C38 H36 B F10 N10 O4 P Rh2'
_chemical_formula_weight         1133.61
_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                82.52(3)
_cell_angle_beta                 77.70(3)
_cell_angle_gamma                85.76(3)
_cell_formula_units_Z            2
_cell_length_a                   12.535(3)
_cell_length_b                   13.116(3)
_cell_length_c                   13.785(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2193.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.666
_diffrn_measured_fraction_theta_max 0.666
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23918
_diffrn_reflns_theta_full        31.78
_diffrn_reflns_theta_max         31.78
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.884
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_refine_diff_density_max         2.190
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                5987
_reflns_number_total             9970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010996u_4.cif
_cod_data_source_block           '[Rh2(O2CCH3)2(CH3CN)2(pynp)2][BF4][PF6]'
_cod_depositor_comments
;

2020-09-22
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            3
_cod_original_cell_volume        2193.0(8)
_cod_original_formula_sum        'C38 H36 B1 F10 N10 O4 P1 Rh2'
_cod_database_code               4317714