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_7031922
_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(ONHCC6H4CONH) 6(C4H8O)'
_chemical_formula_sum            'C122 H144 Mo4 N14 O20'
_chemical_formula_weight         2510.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.273(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.8102(3)
_cell_length_b                   18.2488(2)
_cell_length_c                   17.1298(3)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      65.9507
_cell_measurement_theta_min      2.3337
_cell_volume                     5913.35(16)
_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      149(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22806
_diffrn_reflns_theta_full        66.05
_diffrn_reflns_theta_max         66.05
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         23298
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.072
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         10027
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0725P)^2^+3.0903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                8029
_reflns_number_total             10027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00786g2.cif
_cod_data_source_block           ON-ph-ON
_cod_depositor_comments
'Adding full bibliography for 7031922--7031923.cif.'
_cod_original_cell_volume        5913.35(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7031922