Coordination site-dependent cation binding and multi-responsible redox properties of Janus-head metalloligand, [Mo(V)(1,2-mercaptophenolato)(3)].
Matsumoto, Takeshi; Wakizaka, Masanori; Yano, Hirokazu; Kobayashi, Atsushi; Chang, Ho-Chol; Kato, Masako; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8303–8315; doi:10.1039/c2dt30178d

data_7019320
_publ_section_title
;
 Coordination site-dependent cation binding and multi-responsible redox
 properties of Janus-head metalloligand,
 [Mo(V)(1,2-mercaptophenolato)(3)].
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8303
_journal_page_last               8315
_journal_paper_doi               10.1039/c2dt30178d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C20 H15 Cu Mo N O3 S3 '
_chemical_formula_sum            'C20 H15 Cu Mo N O3 S3'
_chemical_formula_weight         573.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.542(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3274(15)
_cell_length_b                   11.2089(19)
_cell_length_c                   17.151(2)
_cell_measurement_reflns_used    4595
_cell_measurement_temperature    163.1
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.7
_cell_volume                     1983.4(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      163
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33664
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5665
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                4108
_reflns_number_total             5665
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt30178d.txt
_cod_data_source_block           '__20110206Momp_Cu1_d'
_cod_original_formula_sum        'C20 H15 Cu Mo N O3 S3 '
_cod_database_code               7019320