Transition from a Nonbonding to a Bonding Interaction in a Tetranuclear [Mo2]2(mu-OR)4 Cluster
F. Albert Cotton; Zhong Li; Chun Y. Liu; Carlos A. Murillo; Qinliang Zhao; Inorganic Chemistry 45 (2006) 6387–6395; doi:10.1021/ic060604p

data_4346009
_publ_section_title
;
 Transition from a Nonbonding to a Bonding Interaction in a Tetranuclear
 [Mo2]2(mu-OR)4 Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6387
_journal_page_last               6395
_journal_paper_doi               10.1021/ic060604p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C64 H72 F6 Mo4 N8 O12 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H76 Cl4 F6 Mo4 N8 O12 P'
_chemical_formula_weight         1843.88
_chemical_name_common            '[Mo2(C15H15N2O2)2]2(OCH3)4PF6, 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
_cell_angle_alpha                89.052(4)
_cell_angle_beta                 78.797(4)
_cell_angle_gamma                82.177(4)
_cell_formula_units_Z            1
_cell_length_a                   10.067(2)
_cell_length_b                   12.042(3)
_cell_length_c                   15.385(3)
_cell_measurement_reflns_used    6582
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.535
_cell_measurement_theta_min      2.1655
_cell_volume                     1812.4(7)
_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 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12297
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.7855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             929
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.071
_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     529
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0406P)^2^+1.1684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                6639
_reflns_number_total             7972
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic060604psi20060411_123409.cif
_cod_data_source_block           xl-2
_cod_original_cell_volume        1812.5(7)
_cod_database_code               4346009