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_7022434
_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         '2(C16 H30 B10 N2 Ru S2), 3(C H Cl3)'
_chemical_formula_sum            'C17.5 H31.5 B10 Cl4.5 N2 Ru S2'
_chemical_formula_weight         702.76
_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                87.0579(19)
_cell_angle_beta                 89.9426(17)
_cell_angle_gamma                76.9564(17)
_cell_formula_units_Z            4
_cell_length_a                   12.8296(2)
_cell_length_b                   14.3571(3)
_cell_length_c                   16.7253(4)
_cell_measurement_reflns_used    17723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.65
_cell_measurement_theta_min      3.53
_cell_volume                     2997.11(11)
_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      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            33861
_diffrn_reflns_theta_full        70.79
_diffrn_reflns_theta_max         70.79
_diffrn_reflns_theta_min         4.02
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    9.326
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0524P)^2^+2.1239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                10418
_reflns_number_total             11460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32650g.txt
_cod_data_source_block           nb2
_cod_original_cell_volume        2997.12(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17.50 H31.50 B10 Cl4.50 N2 Ru S2'
_cod_database_code               7022434