Chalcogenidobis(ene-1,2-dithiolate)molybdenum(IV) complexes (chalcogenide E = O, S, Se): probing Mo≡E and ene-1,2-dithiolate substituent effects on geometric and electronic structure.
Sugimoto, Hideki; Tano, Hiroyuki; Suyama, Koichiro; Kobayashi, Tomoya; Miyake, Hiroyuki; Itoh, Shinobu; Mtei, Regina P.; Kirk, Martin L.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1119–1131; doi:10.1039/c0dt00871k

data_7014454
_publ_section_title
;
 Chalcogenidobis(ene-1,2-dithiolate)molybdenum(IV) complexes
 (chalcogenide E = O, S, Se): probing Mo\\tb E and ene-1,2-dithiolate
 substituent effects on geometric and electronic structure.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1119
_journal_page_last               1131
_journal_paper_doi               10.1039/c0dt00871k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C46 H66 Mo N2 O S5 Se '
_chemical_formula_sum            'C46 H66 Mo N2 O S5 Se'
_chemical_formula_weight         998.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.256(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.628(2)
_cell_length_b                   19.035(4)
_cell_length_c                   24.634(5)
_cell_measurement_reflns_used    13539
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     4759.2(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37472
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.88
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8547
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0052Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                8483
_reflns_number_total             10659
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT00871K.TXT
_cod_data_source_block           '__MoSeLPh'
_cod_original_cell_volume        4759.2(16)
_cod_original_formula_sum        'C46 H66 Mo N2 O S5 Se '
_cod_database_code               7014454