Synthesis and Structural Characterizations of New Mononuclear and Dinuclear Molybdenum(V) Anions Containing Trithiocarbonate Ligands
C. Simonnet-Jégat; E. Cadusseau; R. Dessapt; F. Sécheresse; Inorganic Chemistry 38 (1999) 2335–2339; doi:10.1021/ic980907m

data_4321995
_publ_section_title
;
 Synthesis and Structural Characterizations of New Mononuclear and
 Dinuclear Molybdenum(V) Anions Containing Trithiocarbonate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2335
_journal_page_last               2339
_journal_paper_doi               10.1021/ic980907m
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C18 H36 Mo N S8'
_chemical_formula_weight         618.90
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.79300(10)
_cell_length_b                   22.3059(3)
_cell_length_c                   14.5029(2)
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.22
_cell_measurement_theta_min      3
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_computing_cell_refinement       'Bruker AXS SMART'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SMART'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'three-circle diffractometer with CCD area detector'
_diffrn_measurement_method       '3D profiles from omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21460
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       platelet
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_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.864
_refine_ls_goodness_of_fit_obs   0.798
_refine_ls_matrix_type           full
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+2.1601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1460
_refine_ls_wR_factor_obs         0.1044
_reflns_number_observed          5028
_reflns_number_total             8323
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980907m_2.cif
_cod_data_source_block           (NBu4)2[Mo2(S2)2(CS3)4]_compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+2.1601P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+2.1601P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2813.69(6)
_cod_database_code               4321995