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_4331904
_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         'C21 H19 Co2 O5 Rh S2'
_chemical_formula_sum            'C21 H19 Co2 O5 Rh S2'
_chemical_formula_weight         636.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2005-08-04T13:47:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.5800(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.950(3)
_cell_length_b                   14.6500(7)
_cell_length_c                   19.6300(5)
_cell_measurement_reflns_used    8796
_cell_measurement_temperature    120(5)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     4757.5(9)
_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_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device
;
        Rigaku Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.115
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38942
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                4572
_reflns_number_total             9898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051829nsup1.cif
_cod_data_source_block           rhco2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4331904