Control of the Charge Distribution and Modulation of the Class II-III Transition in Weakly Coupled Mo2-Mo2 Systems
Xuan Xiao; Chun Y. Liu; Qiao He; Mei Juan Han; Miao Meng; Hao Lei; Xin Lu; Inorganic Chemistry 52 (2013) 12624–12633; doi:10.1021/ic4017855

data_4336589
_publ_section_title
;
 Control of the Charge Distribution and Modulation of the Class II-III
 Transition in Weakly Coupled Mo2-Mo2 Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12624
_journal_page_last               12633
_journal_paper_doi               10.1021/ic4017855
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '[Mo2(DAniF)3]2(OOCC6H4CSS) 5CH2Cl2'
_chemical_formula_sum            'C103 H98 Cl10 Mo4 N12 O14 S2'
_chemical_formula_weight         2530.31
_chemical_name_common            '[Mo2(DAniF)3]2(OOCC6H4CSS) 5CH2Cl2'
_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                78.011(4)
_cell_angle_beta                 76.725(4)
_cell_angle_gamma                73.832(4)
_cell_formula_units_Z            1
_cell_length_a                   10.0805(4)
_cell_length_b                   13.8790(7)
_cell_length_c                   20.4467(10)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.8207
_cell_measurement_theta_min      3.3456
_cell_volume                     2642.3(2)
_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      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16091
_diffrn_reflns_theta_full        66.95
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    7.054
_exptl_absorpt_correction_T_max  0.7193
_exptl_absorpt_correction_T_min  0.4176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       needle
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9094
_refine_ls_number_restraints     1325
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+9.5780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                7215
_reflns_number_total             9094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4017855_si_001_2.cif
_cod_data_source_block           OOSS
_cod_database_code               4336589