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_4307724
_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         C106H104Mo4N14O16,3.5CH2Cl2,PF6
_chemical_formula_sum            'C109.5 H111 Cl7 F6 Mo4 N14 O16 P'
_chemical_formula_weight         2656.00
_chemical_name_common            Beta-[Mo2(DAniF)3]2(p-anisyloxamidate)PF6
_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                93.145(3)
_cell_angle_beta                 110.568(3)
_cell_angle_gamma                108.078(3)
_cell_formula_units_Z            2
_cell_length_a                   16.186(3)
_cell_length_b                   18.231(3)
_cell_length_c                   21.990(4)
_cell_measurement_temperature    213(2)
_cell_volume                     5676.7(18)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.8197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         19627
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0506P)^2^+17.8535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                16246
_reflns_number_total             19627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622252si20061122_012441_2.cif
_cod_data_source_block           xl2
_cod_original_cell_volume        5676.6(17)
_cod_original_formula_sum        'C109.50 H111 Cl7 F6 Mo4 N14 O16 P'
_cod_database_code               4307724