Thermochromic organometallic complexes: experimental and theoretical studies of 16- to 18-electron interconversions of adducts of arene Ru(II) carboranes with aromatic amine ligands.
Barry, Nicolas P. E.; Deeth, Robert J.; Clarkson, Guy J.; Prokes, Ivan; Sadler, Peter J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2580–2587; doi:10.1039/c2dt32650g

data_7022433
_publ_section_title
;
 Thermochromic organometallic complexes: experimental and theoretical
 studies of 16- to 18-electron interconversions of adducts of arene Ru(II)
 carboranes with aromatic amine ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2580
_journal_page_last               2587
_journal_paper_doi               10.1039/c2dt32650g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C19 H34 B10 N2 Ru S2'
_chemical_formula_sum            'C19 H34 B10 N2 Ru S2'
_chemical_formula_weight         563.77
_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                 95.8996(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.63006(16)
_cell_length_b                   13.44521(15)
_cell_length_c                   15.6629(2)
_cell_measurement_reflns_used    15593
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      3.21
_cell_volume                     2645.69(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24007
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0238P)^2^+1.4634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                6206
_reflns_number_total             6762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32650g.txt
_cod_data_source_block           nb1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7022433