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_7014456
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C44 H60 Mo N2 O S4 '
_chemical_formula_sum            'C44 H60 Mo N2 O S4'
_chemical_formula_weight         857.15
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.966(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.733(9)
_cell_length_b                   8.778(5)
_cell_length_c                   17.409(11)
_cell_measurement_reflns_used    1042
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      4.1
_cell_volume                     2175(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21205
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.87
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 4600 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9877
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.7142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                9290
_reflns_number_total             9877
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT00871K.TXT
_cod_data_source_block           '_MoOLPh'
_cod_original_formula_sum        'C44 H60 Mo N2 O S4 '
_cod_database_code               7014456