Development of a versatile synthesis method for trinuclear Co(iii), Rh(iii), and Ir(iii) dithiolene complexes, and their crystal structures and multi-step redox properties
Shibata, Yusuke; Zhu, Baohua; Kume, Shoko; Nishihara, Hiroshi; Dalton Transactions  (2009) 1939–1943; doi:10.1039/b815560g

data_7000709
_publ_section_title
;
 Development of a versatile synthesis method for trinuclear Co(iii),
 Rh(iii), and Ir(iii) dithiolene complexes, and their crystal
 structures and multi-step redox properties
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1939
_journal_page_last               1943
_journal_paper_doi               10.1039/b815560g
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C42 H57 Co3 S6'
_chemical_formula_weight         931.03
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2008-02-27T18:06:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.395(5)
_cell_length_b                   15.452(5)
_cell_length_c                   14.469(5)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.2804
_cell_volume                     4336(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17097
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.597
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                3963
_reflns_number_total             5078
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b815560g.txt
_cod_data_source_block           me5cpco
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               7000709