Synthesis, Characterization, and Biomimetic Chemistry of cis-Oxosulfidomolybdenum(VI) Complexes Stabilized by an Intramolecular Mo(O)S...S Interaction
Les J. Laughlin; Aston A. Eagle; Graham N. George; Edward R. T. Tiekink; Charles G. Young; Inorganic Chemistry 46 (2007) 939–948; doi:10.1021/ic061213d

data_4306922
_publ_section_title
;
Synthesis, Characterization, and Biomimetic Chemistry
of cis-Oxosulfidomolybdenum(VI) Complexes Stabilized by an Intramolecular
Mo(O)S...S Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              939
_journal_page_last               948
_journal_paper_doi               10.1021/ic061213d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C27 H32 B Mo N6 O P S3 '
_chemical_formula_sum            'C27 H32 B Mo N6 O P S3'
_chemical_formula_weight         690.49
_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'
_audit_creation_date             'Mon Mar  9 16:37:21 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.153(4)
_cell_length_b                   20.993(3)
_cell_length_c                   13.985(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      20.1
_cell_volume                     2979.3(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.03247
_diffrn_orient_matrix_UB_12      -0.00609
_diffrn_orient_matrix_UB_13      0.06614
_diffrn_orient_matrix_UB_21      -0.06770
_diffrn_orient_matrix_UB_22      -0.03083
_diffrn_orient_matrix_UB_23      -0.02518
_diffrn_orient_matrix_UB_31      0.06382
_diffrn_orient_matrix_UB_32      -0.03580
_diffrn_orient_matrix_UB_33      0.01043
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.56
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7730
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        1.45
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.450
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0440
_refine_ls_shift/esd_max         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0390
_reflns_number_observed          3690
_reflns_number_total             7335
_reflns_observed_criterion       I>3.0sigma(I)
_cod_data_source_file            ic061213dsi20060702_100311.cif
_cod_data_source_block           Tp*MoOS(S2PPh2)
_cod_original_cell_volume        2979(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C27 H32 B Mo N6 O P S3 '
_cod_database_code               4306922