Tuning the electronic coupling in Mo2-Mo2 systems by variation of the coordinating atoms of the bridging ligands.
Shu, Yao; Lei, Hao; Tan, Ying Ning; Meng, Miao; Zhang, Xiao Chun; Liu, Chun Y.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14756–14765; doi:10.1039/c4dt00786g

data_7031923
_publ_section_title
;
 Tuning the electronic coupling in Mo2-Mo2 systems by variation of the
 coordinating atoms of the bridging ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14756
_journal_page_last               14765
_journal_paper_doi               10.1039/c4dt00786g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'[Mo2(C15H15N2O2)3]2(SNHCC6H4CSNH) 5.6(C4H8O) 2(C2H6O)'
_chemical_formula_sum            'C124.4 H152.8 Mo4 N14 O19.6 S2'
_chemical_formula_weight         2605.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.162(3)
_cell_angle_beta                 86.324(3)
_cell_angle_gamma                72.438(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5410(4)
_cell_length_b                   11.7590(4)
_cell_length_c                   24.0969(9)
_cell_measurement_reflns_used    4189
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.6070
_cell_measurement_theta_min      3.7640
_cell_volume                     3027.2(2)
_computing_molecular_graphics    XP
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w 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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21025
_diffrn_reflns_theta_full        63.26
_diffrn_reflns_theta_max         63.26
_diffrn_reflns_theta_min         3.78
_diffrn_standards_number         4952
_exptl_absorpt_coefficient_mu    4.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1329.2
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
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_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     777
_refine_ls_number_reflns         9667
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0319P)^2^+1.0342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                7245
_reflns_number_total             9667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00786g2.cif
_cod_data_source_block           SN-ph-SN
_cod_depositor_comments
'Adding full bibliography for 7031922--7031923.cif.'
_cod_original_cell_volume        3027.18(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031923