Crystal structure of bis(tetra-n-butylammonium) bis(2-sulfidopropionato) disulfidodioxodimolybdate(V), [(NC~4~H~9~)~4~]~2~Mo~2~O~2~S~2~(C~2~H~4~SCOO) ~2~
Liu-González, M.; Sanz-Ruíz, F.; Palanca, P.; Sanz, V.; Pérez-Priede, M.; García-Granda, S.; García-Rodríguez, E.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 641–644; doi:

data_8101892
_publ_section_title
;
Crystal structure of bis(tetra-n-butylammonium) bis(2-sulfidopropionato)
disulfidodioxodimolybdate(V), [(NC~4~H~9~)~4~]~2~Mo~2~O~2~S~2~(C~2~H~4~SCOO)
~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              641
_journal_page_last               644
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '2(C16 H36 N), C6 H8 Mo2 O6 S4'
_chemical_formula_sum            'C38 H80 Mo2 N2 O6 S4'
_chemical_formula_weight         981.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-05-06
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.42(4)
_cell_angle_beta                 99.88(5)
_cell_angle_gamma                101.56(10)
_cell_formula_units_Z            2
_cell_length_a                   11.366(9)
_cell_length_b                   11.429(8)
_cell_length_c                   20.450(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2534(3)
_computing_cell_refinement       'CRYSDA (Beurskens et al., 1999)'
_computing_data_collection       'Nonius CAD-4, 1994'
_computing_data_reduction
;              
REFLEX (Garc\'ia-Granda et al., 1999; Grant & Gabe, 1978; Lehman & Larsen, 
1974)
;
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       omega/2Theta
_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  0.0552
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10209
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        4.24
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Parkin et al.,1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9916
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2327
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.3097
_reflns_number_gt                3653
_reflns_number_total             9916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1682.cff
_cod_data_source_block           II
_cod_original_cell_volume        2535(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101892
_diffrn_reflns_av_sigmai/net     'I 0.1431'