Strong electronic communication by direct metal-metal interaction in molecules with halide-bridged dimolybdenum pairs.
Cotton, F. Albert; Liu, Chun Y.; Murillo, Carlos A.; Zhao, Qinliang; Inorganic chemistry 45 (2006) 9493–9501; doi:10.1021/ic061304a

data_4350576
_publ_section_title
;
 Strong electronic communication by direct metal-metal interaction in
 molecules with halide-bridged dimolybdenum pairs.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9493
_journal_page_last               9501
_journal_paper_doi               10.1021/ic061304a
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C60 H60 Br4 Mo4 N8 O8, C2 H4 Cl4, F6 P'
_chemical_formula_sum            'C62 H64 Br4 Cl4 F6 Mo4 N8 O8 P'
_chemical_formula_weight         2039.38
_chemical_name_common            {[Mo2(DAniF)2]2Br4}PF6,2CH2Cl2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                81.771(6)
_cell_angle_beta                 85.841(6)
_cell_angle_gamma                78.464(7)
_cell_formula_units_Z            1
_cell_length_a                   9.895(4)
_cell_length_b                   12.165(4)
_cell_length_c                   15.609(6)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.597
_cell_measurement_theta_min      2.432
_cell_volume                     1820.1(12)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9574
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.110
_exptl_absorpt_correction_T_max  0.8117
_exptl_absorpt_correction_T_min  0.4873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1001
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.906
_refine_diff_density_rms
'0.091 =============the end of compound 2-PF6=================== ============compound 3-PF6================================'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0515P)^2^+2.7977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                5700
_reflns_number_total             6343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061304asi20060715_074716.cif
_cod_data_source_block           xl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350576