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_4331905
_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 Ir O5 S2'
_chemical_formula_sum            'C21 H19 Co2 Ir O5 S2'
_chemical_formula_weight         725.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2005-08-03T21:18:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.641(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.835(5)
_cell_length_b                   14.421(4)
_cell_length_c                   19.589(5)
_cell_measurement_reflns_used    14647
_cell_measurement_temperature    120(5)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0177
_cell_volume                     4640(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device
;
        Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36396
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    7.344
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.309
_refine_diff_density_min         -1.822
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+7.0071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                9604
_reflns_number_total             10556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051829nsup2.cif
_cod_data_source_block           irco2
_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_original_cell_volume        4641(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4331905