Electrochemical and Magnetic Exchange Interactions in Trinuclear Chain Complexes Containing Oxo-Mo(V) Fragments as a Function of the Topology of the Bridging Ligand
Van Ân Ung; Samantha M. Couchman; John C. Jeffery; Jon A. McCleverty; Michael D. Ward; Federico Totti; Dante Gatteschi; Inorganic Chemistry 38 (1999) 365–369; doi:10.1021/ic980934c

data_4321748
_publ_contact_author
;
    Dr. M. D. Ward,
    School of Chemistry,
    Cantocks Close,
    University of Bristol.
    Bristol. BS8 1TS.
;
_publ_contact_author_email       mike.ward@bristol.ac.uk
_publ_contact_author_fax         '0117 9290509'
_publ_contact_author_phone       '0117 9287655 '
_publ_section_title
;
 Electrochemical and Magnetic Exchange Interactions in Trinuclear Chain
 Complexes Containing Oxo-Mo(V) Fragments as a Function of the Topology of
 the Bridging Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              365
_journal_page_last               369
_journal_paper_doi               10.1021/ic980934c
_journal_volume                  38
_journal_year                    1999
_chemical_formula_structural
'[Mo(Tp*)(O){OC6H4OMo(O)Cl(Tp*)}2]%3.5DCM%0.5Hexane'
_chemical_formula_sum            'C63.5 H88 B3 Cl9 Mo3 N18 O7'
_chemical_formula_weight         1854.82
_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
_cell_angle_alpha                68.95(2)
_cell_angle_beta                 86.12(2)
_cell_angle_gamma                78.637(13)
_cell_formula_units_Z            2
_cell_length_a                   12.052(2)
_cell_length_b                   18.487(4)
_cell_length_c                   21.039(5)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    173(2)
_cell_volume                     4289.0(17)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD Area Detector'
_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  0.1271
_diffrn_reflns_av_sigmaI/netI    0.1780
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29259
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.927971
_exptl_absorpt_correction_T_min  0.564231
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       plate
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         11038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.188
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_obs          0.0876
_refine_ls_shift/esd_max         6.105
_refine_ls_shift/esd_mean        0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2634
_refine_ls_wR_factor_obs         0.1994
_reflns_number_observed          4987
_reflns_number_total             11165
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980934c.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4289.1(16)
_cod_original_formula_sum        'C63.50 H88 B3 Cl9 Mo3 N18 O7'
_cod_database_code               4321748