Hydrogen Bonding and Electron Transfer between Dimetal Paddlewheel Compounds Containing Pendant 2-Pyridone Functional Groups
Luke A. Wilkinson; Laura McNeill; Paul A. Scattergood; Nathan J. Patmore; Inorganic Chemistry 52 (2013) 9683–9691; doi:10.1021/ic401555g

data_4335798
_publ_section_title
;
 Hydrogen Bonding and Electron Transfer between Dimetal Paddlewheel
 Compounds Containing Pendant 2-Pyridone Functional Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9683
_journal_page_last               9691
_journal_paper_doi               10.1021/ic401555g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C48 H56 Mo2 N4 O8, 6(C2 H6 O S)'
_chemical_formula_sum            'C60 H92 Mo2 N4 O14 S6'
_chemical_formula_weight         1477.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.0716(7)
_cell_length_b                   12.4762(3)
_cell_length_c                   17.4131(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.980
_cell_measurement_theta_min      2.342
_cell_volume                     7178.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45689
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.620
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+49.9147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                6428
_reflns_number_total             8174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401555g_si_002_1.cif
_cod_data_source_block           Mo2HDON2(DMSO)2.4DMSO
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4335798