Photochromism of an Organorhodium Dithionite Complex in the Crystalline-State: Molecular Motion of Pentamethylcyclopentadienyl Ligands Coupled to Atom Rearrangement in a Dithionite Ligand
Hidetaka Nakai; Takashi Nonaka; Yousuke Miyano; Motohiro Mizuno; Yoshiki Ozawa; Koshiro Toriumi; Nobuaki Koga; Takanori Nishioka; Masahiro Irie; Kiyoshi Isobe; Journal of the American Chemical Society 130 (2008) 17836–17845; doi:10.1021/ja807150a

data_4108955
_publ_contact_author_address
;Department of Chemistry
Graduate School of Natural Science & Technology
Kanazawa University
Kakuma-machi
Kanazawa
920-1192 
Japan
;
_publ_contact_author_email       isobe@cacheibm.s.kanazawa-u.ac.jp
_publ_contact_author_fax         81(76)2645742
_publ_contact_author_name        'Professor Kiyoshi Isobe'
_publ_contact_author_phone       81(76)2645697
_publ_section_title
;
 Photochromism of an Organorhodium Dithionite Complex in the
 Crystalline-State: Molecular Motion of Pentamethylcyclopentadienyl
 Ligands Coupled to Atom Rearrangement in a Dithionite Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17836
_journal_page_last               17845
_journal_paper_doi               10.1021/ja807150a
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C22 H34 O4 S2 Rh2 '
_chemical_formula_sum            'C22 H34 O4 Rh2 S2'
_chemical_formula_weight         632.44
_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'
_cell_angle_alpha                90
_cell_angle_beta                 115.262(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3631(4)
_cell_length_b                   36.664(2)
_cell_length_c                   8.4047(4)
_cell_measurement_reflns_used    14156
_cell_measurement_temperature    110.2
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      3.1
_cell_volume                     2330.6(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    directMethod
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27120
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1280.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_thermal_history
'photo irradiation for 190h at 110K and keep in the dark for 12h at 293K'
_refine_diff_density_max         2.37
_refine_diff_density_min         -2.47
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6673
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0445P)^2^+40.2335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2261
_reflns_number_gt                3698
_reflns_number_total             6673
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja807150a_si_001_7.cif
_cod_data_source_block           f8_12h
_cod_depositor_comments
;Moving the information in_exptl_crystal_preparation to
 _exptl_crystal_thermal_history in order to avoid the apparition of
 duplicates.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C22 H34 O4 S2 Rh2 '
_cod_database_code               4108955