Crystal structure of bis(tetra-n-butylammonium) tris(2-sulfidopropionato) sulfidodioxodimolybdate(V) monohydrate, [(NC~4~H~9~)~4~]~2~Mo~2~O~2~S (C~2~H~4~SCOO)~3~ · H~2~O
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) 637–640; doi:

data_8101891
_publ_section_title
;
Crystal structure of bis(tetra-n-butylammonium) tris(2-sulfidopropionato)
sulfidodioxodimolybdate(V) monohydrate, [(NC~4~H~9~)~4~]~2~Mo~2~O~2~S
(C~2~H~4~SCOO)~3~ &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              637
_journal_page_last               640
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '2(C16 H36 N), C9 H12 Mo2 O8 S4, H2 O'
_chemical_formula_sum            'C41 H86 Mo2 N2 O9 S4'
_chemical_formula_weight         1071.24
_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             2005-05-26
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.61(4)
_cell_angle_beta                 101.64(6)
_cell_angle_gamma                97.86(6)
_cell_formula_units_Z            2
_cell_length_a                   10.498(9)
_cell_length_b                   14.555(3)
_cell_length_c                   18.546(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2720(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; Lehmann & 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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9897
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        8.37
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9571
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.0773
_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^)+(0.0847P)^2^+1.2298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                4380
_reflns_number_total             9571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1681.cff
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101891