Thermochromic Triangular [MCo2] (M = Rh, Ir, Ru) Clusters Containing a Planar Metalladithiolene Ring in η3Coordination
Nakagawa, Norikiyo; Yamada, Teppei; Murata, Masaki; Sugimoto, Manabu; Nishihara, Hiroshi; Inorganic Chemistry 45 (2006) 14–16; doi:10.1021/ic051829n

data_4331906
_publ_section_title
;
 Thermochromic Triangular [MCo2] (M = Rh, Ir, Ru) Clusters Containing a
 Planar Metalladithiolene Ring in \h3Coordination
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14
_journal_page_last               16
_journal_paper_doi               10.1021/ic051829n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C23 H22 Co2 O5 Ru S2'
_chemical_formula_sum            'C23 H22 Co2 O5 Ru S2'
_chemical_formula_weight         661.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2005-08-04T15:27:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.259(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.096(4)
_cell_length_b                   16.310(6)
_cell_length_c                   15.174(6)
_cell_measurement_reflns_used    7748
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0132
_cell_volume                     2432.0(16)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
        Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18963
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+2.1179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                5105
_reflns_number_total             5538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051829nsup3.cif
_cod_data_source_block           ruco2-3
_cod_original_cell_volume        2432(2)
_cod_database_code               4331906