Uniquely Strong Electronic Communication between [Mo2] Units Linked by Dioxolene Dianions
F. Albert Cotton; Carlos A. Murillo; Dino Villagrán; Rongmin Yu; Journal of the American Chemical Society 128 (2006) 3281–3290; doi:10.1021/ja0582962

data_4110483
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Uniquely Strong Electronic Communication between [Mo2] Units Linked by
 Dioxolene Dianions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3281
_journal_page_last               3290
_journal_paper_doi               10.1021/ja0582962
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C96H94Mo4N12O16, PF6, 2(CH2 Cl2)'
_chemical_formula_sum            'C98 H96 Cl4 F6 Mo4 N12 O16 P'
_chemical_formula_weight         2368.40
_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                76.494(3)
_cell_angle_beta                 67.595(2)
_cell_angle_gamma                72.588(2)
_cell_formula_units_Z            2
_cell_length_a                   15.892(2)
_cell_length_b                   17.715(2)
_cell_length_c                   20.794(3)
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.19
_cell_volume                     5116.6(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SANT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36039
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.8933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       plate
_exptl_crystal_F_000             2402
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         22683
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0639P)^2^+8.0377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                12177
_reflns_number_total             22683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0582962si20051206_054833_5.cif
_cod_data_source_block           compound-4
_cod_original_cell_volume        5116.5(12)
_cod_database_code               4110483