Electronic and magnetic metal‒metal interactions in dinuclear oxomolybdenum(V) complexes across bis-phenolate bridging ligands with different spacers between the phenolate termini: ligand-centred vs. metal-centred redox activity
Bayly, Simon R.; Humphrey, Elizabeth R.; de Chair, Helena; Paredes, Cecilia G.; Bell, Zoe R.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.; Totti, Federico; Gatteschi, Dante; Courric, Stephane; Steele, Barry R.; Screttas, Constantinos G.; Journal of the Chemical Society, Dalton Transactions  (2001) 1401–; doi:10.1039/b100681i

data_7010587
_publ_section_title
;
 Electronic and magnetic metal--metal interactions in dinuclear
 oxomolybdenum(V) complexes across bis-phenolate bridging ligands with
 different spacers between the phenolate termini: ligand-centred vs.
 metal-centred redox activity
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1401
_journal_paper_doi               10.1039/b100681i
_journal_year                    2001
_chemical_formula_sum            'C21 H26 B Cl Mo N7 O2'
_chemical_formula_weight         550.69
_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                119.69(2)
_cell_angle_beta                 114.15(4)
_cell_angle_gamma                90.46(4)
_cell_formula_units_Z            2
_cell_length_a                   11.060(5)
_cell_length_b                   11.916(5)
_cell_length_c                   11.985(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1207.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1540
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12455
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                2609
_reflns_number_total             5481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100681i.txt
_cod_data_source_block           test1
_cod_original_cell_volume        1206.9(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010587