Thermal Generation and Structures of the Unsaturated Doubly Bridged Complex [Mo2Cp2Cl2(μ-SMe)2] and Its Quadruply Bridged Isomer [Mo2Cp2(μ-Cl)2(μ-SMe)2]
Ojo, Wilfried-Solo; McGrady, John E.; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean; Organometallics 30 (2011) 649–; doi:10.1021/om101061y

data_4063956
_publ_section_title
;
 Thermal Generation and Structures of the Unsaturated Doubly Bridged
 Complex [Mo2Cp2Cl2(\m-SMe)2] and Its Quadruply Bridged Isomer
 [Mo2Cp2(\m-Cl)2(\m-SMe)2]
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              649
_journal_paper_doi               10.1021/om101061y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C12 H16 CL2 MO2  S2'
_chemical_formula_sum            'C12 H16 Cl2 Mo2 S2'
_chemical_formula_weight         487.15
_chemical_name_common            Mo2Cp2(\m-Cl)2(\m-SMe)2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
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_cell_measurement_temperature    170(2)
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;
        CrysAlis RED, Oxford Diffraction Ltd.,
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        (compiled Nov  6 2009,16:24:50)
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_computing_data_collection
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        CrysAlis CCD, Oxford Diffraction Ltd.,
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        (compiled Nov  6 2009,16:24:50)
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_computing_data_reduction
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        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
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_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
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_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
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;
4 stepped omega-scans over 115 deg. with kappa -79 deg. (chi -58.3 deg.),
        phi 0, 90, 180, 270 deg.
        step 1 deg., exposure time 180 s
        detector distance 50 mm
        detector angle 30 deg.
;
_diffrn_orient_matrix_UB_11      0.0413154979
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;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
        planar (fragment of layered rectangle)
;
_exptl_crystal_F_000             952
_exptl_crystal_recrystallization_method
'slow evaporation in cold (255 K) toluene solution'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
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_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6324
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_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4201
_reflns_number_total             6324
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
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