Single-Component Magnetic Conductors Based on Mo3S7 Trinuclear Clusters with Outer Dithiolate Ligands
Rosa Llusar; Santiago Uriel; Cristian Vicent; Juan M. Clemente-Juan; Eugenio Coronado; Carlos J. Gómez-García; Benoit Braïda; Enric Canadell; Journal of the American Chemical Society 126 (2004) 12076–12083; doi:10.1021/ja0474244

data_4112967
_publ_contact_author             'Uriel Rubio Santiago'
_publ_contact_author_address
'CPS University of Zaragoza 50015 Zaragoza (Spain)'
_publ_contact_author_email       suriel@unizar.es
_publ_contact_author_phone       '+34 976 762397'
_publ_section_title
;
 Single-Component Magnetic Conductors Based on Mo3S7 Trinuclear Clusters
 with Outer Dithiolate Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12076
_journal_page_last               12083
_journal_paper_doi               10.1021/ja0474244
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C41.5 H73 Cl Mo3 N2 S22'
_chemical_formula_weight         1628.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.177(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.135(6)
_cell_length_b                   24.632(8)
_cell_length_c                   17.983(7)
_cell_measurement_temperature    233(2)
_cell_volume                     6751(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1322
_diffrn_reflns_av_sigmaI/netI    0.1280
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31847
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  1.955922
_exptl_absorpt_correction_T_min  1.195624
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       plate
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                5372
_reflns_number_total             9404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0474244si20040521_054233.cif
_cod_data_source_block           (TBA)2[Mo3S7(dmit)3]
_cod_original_formula_sum        'C41.50 H73 Cl Mo3 N2 S22'
_cod_database_code               4112967