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_4335799
_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         'C32 H20 Mo2 N8 O8, 4(C2 H6 O S)'
_chemical_formula_sum            'C40 H44 Mo2 N8 O12 S4'
_chemical_formula_weight         1148.95
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.240(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2138(11)
_cell_length_b                   9.9307(7)
_cell_length_c                   15.6547(11)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.552
_cell_measurement_theta_min      2.200
_cell_volume                     2270.8(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1632
_diffrn_reflns_av_sigmaI/netI    0.1596
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19305
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.8954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       rod
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                1901
_reflns_number_total             4024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401555g_si_002_2.cif
_cod_data_source_block           Mo2(HDON)4(DMSO)2.2DMSO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4335799