Influence of Bonding Mode of the Linkers in the Electronic Communication of Molecular Pairs Having Dimolybdenum Units Linked by Pseudohalides
F. Albert Cotton; Carlos A. Murillo; Qinliang Zhao; Inorganic Chemistry 48 (2009) 11755–11766; doi:10.1021/ic901826y

data_4303877
_publ_section_title
;
Influence of Bonding Mode of the Linkers in the Electronic Communication of
Molecular Pairs Having Dimolybdenum Units Linked by Pseudohalides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11755
_journal_page_last               11766
_journal_paper_doi               10.1021/ic901826y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C64 H60 Mo4 N12 O12,F6 P'
_chemical_formula_sum            'C64 H60 F6 Mo4 N12 O12 P'
_chemical_formula_weight         1717.97
_chemical_name_common            '[Mo2(DAniF)2]2(OCN)4PF6'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9316(18)
_cell_length_b                   29.776(6)
_cell_length_c                   31.998(6)
_cell_measurement_reflns_used    12859
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.072
_cell_measurement_theta_min      2.254
_cell_volume                     9463(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       \w-scans
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46139
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         2.782
_refine_diff_density_min         -2.990
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.57(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         16689
_refine_ls_number_restraints     885
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.1229
_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^)+(0.0100P)^2^+238.9378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2674
_reflns_number_gt                11693
_reflns_number_total             16689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901826y_si_001_3.cif
_cod_data_source_block           2PF6
_cod_original_cell_volume        9462(3)
_cod_database_code               4303877