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_4114313
_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(O2CCH3)]'
_chemical_formula_sum            'C47 H48 Mo2 N6 O8'
_chemical_formula_weight         1016.79
_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                 95.386(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9380(10)
_cell_length_b                   41.791(4)
_cell_length_c                   10.8866(11)
_cell_measurement_reflns_used    17315
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.983
_cell_measurement_theta_min      2.381
_cell_volume                     4501.4(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_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  \w-scans
_diffrn_measurement_method       'BRUKER SMART 1000'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18759
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         5881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0350P)^2^+45.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                5206
_reflns_number_total             5881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036884esi20030624_052348_1.cif
_cod_data_source_block           cmpd1
_cod_original_cell_volume        4501.5(8)
_cod_database_code               4114313