Unusual Coordination Modes of Arylthiolates in Mo{η5-SC6H3-2,6-(SiMe3)2}{η7-SC6H3-2,6-(SiMe3)2}
Takashi Komuro; Tsukasa Matsuo; Hiroyuki Kawaguchi; Kazuyuki Tatsumi; Journal of the American Chemical Society 125 (2003) 2070–2071; doi:10.1021/ja029541+

data_4113493
_publ_contact_author_address
;
    Coordination Chemistry Laboratories, Institute of Molecular Science
    Myodaiji, Okazaki 444-8585, Japan
;
_publ_contact_author_email       ' hkawa@ims.ac.jp '
_publ_contact_author_fax         ' +81-564-55-7290 '
_publ_contact_author_name        ' Kawaguchi Hiroyuki'
_publ_section_title
;
 Unusual Coordination Modes of Arylthiolates in
 Mo{\h5-SC6H3-2,6-(SiMe3)2}{\h7-SC6H3-2,6-(SiMe3)2}
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2070
_journal_page_last               2071
_journal_paper_doi               10.1021/ja029541+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C45 H51 Mo S3 Si3'
_chemical_formula_weight         868.27
_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                 90.849(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.395(5)
_cell_length_b                   17.433(6)
_cell_length_c                   20.061(8)
_cell_measurement_reflns_used    13823
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4334(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DIRDIF99(PATTY)
_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  0.083
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35205
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.831
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.28
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9935
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                6409
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0295412B-2_s2_3.cif
_cod_data_source_block           Mo[SC6H3-2,6-(SiMe3),Ph]3(3)
_cod_original_cell_volume        4334(2)
_cod_original_formula_sum        'C45 H51 Mo S3 Si3 '
_cod_database_code               4113493