Strong Electronic Coupling between Dimolybdenum Units Linked by the N,N'-Dimethyloxamidate Anion in a Molecule Having a Heteronaphthalene-like Structure
F. Albert Cotton; Chun Y. Liu; Carlos A. Murillo; Dino Villagrán; Xiaoping Wang; Journal of the American Chemical Society 126 (2004) 14822–14831; doi:10.1021/ja046775f

data_4113167
_publ_section_title
;
 Strong Electronic Coupling between Dimolybdenum Units Linked by the
 N,N'-Dimethyloxamidate Anion in a Molecule Having a
 Heteronaphthalene-like Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14822
_journal_page_last               14831
_journal_paper_doi               10.1021/ja046775f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(C4H6N2O2)(PF6)2,3(CH2Cl2)'
_chemical_formula_sum            'C97 H102 Cl6 F12 Mo4 N14 O14 P2'
_chemical_formula_weight         2574.33
_chemical_name_common
'[Mo2(DAniF)3]2(dimethyloxamidate)(PF6)2,3(CH2Cl2)'
_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                103.991(2)
_cell_angle_beta                 90.298(2)
_cell_angle_gamma                109.837(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4174(12)
_cell_length_b                   15.1905(15)
_cell_length_c                   15.8439(16)
_cell_measurement_reflns_used    8106
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.464
_cell_measurement_theta_min      2.299
_cell_volume                     2715.4(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER SAMRT 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.84715
_exptl_absorpt_correction_T_min  0.57605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+2.7159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                8182
_reflns_number_total             9369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046775fsi20040611_120956_3.cif
_cod_data_source_block           cmpd3
_cod_database_code               4113167