Modifying Electronic Communication in Dimolybdenum Units by Linkage Isomers of Bridged Oxamidate Dianions
F. Albert Cotton; Chun Y. Liu; Carlos A. Murillo; Dino Villagrán; Xiaoping Wang; Journal of the American Chemical Society 125 (2003) 13564–13575; doi:10.1021/ja036884e

data_4114314
_publ_section_title
;
 Modifying Electronic Communication in Dimolybdenum Units by Linkage
 Isomers of Bridged Oxamidate Dianions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13564
_journal_page_last               13575
_journal_paper_doi               10.1021/ja036884e
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(C16H14N2O4),2(CH2Cl2)'
_chemical_formula_sum            'C108 H108 Cl4 Mo4 N14 O16'
_chemical_formula_weight         2383.64
_chemical_name_common            '[Mo2(DAniF)3]2(C16H14N2O4),2(CH2Cl2)'
_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                 105.4000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5501(13)
_cell_length_b                   18.9896(12)
_cell_length_c                   28.8210(18)
_cell_measurement_reflns_used    16569
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.9815
_cell_measurement_theta_min      2.1895
_cell_volume                     10843.2(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22484
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.8834
_exptl_absorpt_correction_T_min  0.8175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       block
_exptl_crystal_F_000             4872
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+75.8245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                5229
_reflns_number_total             7077
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja036884esi20030624_052348_2.cif
_cod_data_source_block           cmpd3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4114314