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_4112966
_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            'C57 H40 Mo3 P2 S22'
_chemical_formula_weight         1779.97
_chemical_name_systematic
; 
 ? 
;
_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                64.733(7)
_cell_angle_beta                 70.887(7)
_cell_angle_gamma                76.725(7)
_cell_formula_units_Z            2
_cell_length_a                   15.784(4)
_cell_length_b                   16.137(4)
_cell_length_c                   16.380(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3545.2(15)
_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      293(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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.1379
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17418
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  1.1785
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                5657
_reflns_number_total             10172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0474244si20040521_054212.cif
_cod_data_source_block           (PPh4)2Mo3S7(dmit)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'refdelf ' changed to
'refdelf' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3545.2(16)
_cod_database_code               4112966