Novel Cr(III) dinuclear complexes supported by salicyloylhydrazono dithiolane and dithiane ligands: synthesis, stability, crystal structures and magnetic properties.
Clément, Nicolas; Toussaint, Clément; Rogez, Guillaume; Loose, Claudia; Kortus, Jens; Brelot, Lydia; Choua, Sylvie; Dagorne, Samuel; Turek, Philippe; Welter, Richard; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4579–4585; doi:10.1039/c001057j

data_7025461
_publ_section_title
;
 Novel Cr(III) dinuclear complexes supported by salicyloylhydrazono
 dithiolane and dithiane ligands: synthesis, stability, crystal structures
 and magnetic properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4579
_journal_page_last               4585
_journal_paper_doi               10.1039/c001057j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C30 H27 Cr N6 O6 S6, C H4 O'
_chemical_formula_sum            'C31 H31 Cr N6 O7 S6'
_chemical_formula_weight         843.98
_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                80.157(5)
_cell_angle_beta                 83.167(5)
_cell_angle_gamma                69.42
_cell_formula_units_Z            2
_cell_length_a                   9.932(2)
_cell_length_b                   12.037(4)
_cell_length_c                   16.021(5)
_cell_measurement_reflns_used    11190
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1763.1(9)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p 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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20821
_diffrn_reflns_theta_full        29.71
_diffrn_reflns_theta_max         29.71
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+1.0686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                7817
_reflns_number_total             9883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001057j.txt
_cod_data_source_block           complex_1a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025461