Electronic Localization versus Delocalization Determined by the Binding of the Linker in an Isomer Pair
F. Albert Cotton; Chun Y. Liu; Carlos A. Murillo; Qinliang Zhao; Inorganic Chemistry 46 (2007) 2604–2611; doi:10.1021/ic0622252

data_4307726
_publ_section_title
;
Electronic Localization versus Delocalization Determined by the Binding of
the Linker in an Isomer Pair
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2604
_journal_page_last               2611
_journal_paper_doi               10.1021/ic0622252
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         C106H104Mo4N14O16,2PF6,2CH2Cl2
_chemical_formula_sum            'C108 H108 Cl4 F12 Mo4 N14 O16 P2'
_chemical_formula_weight         2673.58
_chemical_name_common            Beta-[Mo(DAniF)3]2(p-anisyloxamidate)(PF6)2
_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                74.728(5)
_cell_angle_beta                 75.070(5)
_cell_angle_gamma                80.877(6)
_cell_formula_units_Z            2
_cell_length_a                   16.489(5)
_cell_length_b                   17.873(5)
_cell_length_c                   20.498(6)
_cell_measurement_temperature    213(2)
_cell_volume                     5604(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30122
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.8753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1553
_refine_ls_number_reflns         19507
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.7517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                13459
_reflns_number_total             19507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622252si20061122_012441_4.cif
_cod_data_source_block           xl4
_cod_database_code               4307726