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_4113165
_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),4(ClCH2CH2Cl)'
_chemical_formula_sum            'C102 H112 Cl8 Mo4 N14 O14'
_chemical_formula_weight         2425.42
_chemical_name_common            '[Mo2(DAniF)3]2(C4H6N2O2),4(ClCH2CH2Cl)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.9570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8915(15)
_cell_length_b                   13.9299(7)
_cell_length_c                   26.4715(13)
_cell_measurement_reflns_used    46342
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.525
_cell_measurement_theta_min      2.3235
_cell_volume                     10836.2(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55728
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_correction_T_min  0.7521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       columnar
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         19074
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+27.5975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                15788
_reflns_number_total             19074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046775fsi20040611_120956_1.cif
_cod_data_source_block           cmpd1
_cod_database_code               4113165