Photochromic Isomerization of a Dinuclear Molybdenum Complex with Ethylene-1,2-Dithiolate and Disulfur Ligands: X-ray Structures of the Two Isomers
Takashi Shibahara; Masanobu Tsuboi; Shinsuke Nakaoka; Yasuhiro Ide; Inorganic Chemistry 42 (2003) 935–937; doi:10.1021/ic020380k

data_4313082
_publ_contact_author_address
;
    Okayama University of Science Ridai-cho, Okayama 700-0005 Japan
;
_publ_contact_author_email       ' shiba@chem.ous.ac.jp '
_publ_contact_author_fax         ' +81-86-256-9443 '
_publ_contact_author_name        ' Takashi Shibahara'
_publ_contact_author_phone       ' +81-86-256-9443 '
_publ_section_title
;
 Photochromic Isomerization of a Dinuclear Molybdenum Complex with
 Ethylene-1,2-Dithiolate and Disulfur Ligands: X-ray Structures of the Two
 Isomers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              935
_journal_page_last               937
_journal_paper_doi               10.1021/ic020380k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C16 H24 Mo2 S10 '
_chemical_formula_sum            'C16 H24 Mo2 S10'
_chemical_formula_weight         728.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Sat May 18 10:02:14 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 111.706(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.946(2)
_cell_length_b                   21.052(4)
_cell_length_c                   11.766(1)
_cell_measurement_reflns_used    7791
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.2
_cell_volume                     2519.1(7)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9265
_diffrn_measured_fraction_theta_max 0.9265
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28903
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            'Red Purple'
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.94
_refine_diff_density_min         -1.32
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5595
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.12400(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2694
_reflns_number_gt                2238
_reflns_number_total             5840
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic020380k_1.cif
_cod_data_source_block           complex-3
_cod_original_cell_volume        2519.0(7)
_cod_original_formula_sum        'C16 H24 Mo2 S10 '
_cod_database_code               4313082