Butane-1,4-diammonium tetrathiomolybdate(VI)
Srinivasan, Bikshandarkoil R.; Näther, Christian; Bensch, Wolfgang; Acta Crystallographica Section E 61 (2005) m2454–m2456; doi:10.1107/S1600536805034938

data_2207315
_publ_section_title
;
 Butane-1,4-diammonium tetrathiomolybdate(VI)
;
_journal_coeditor_code           NG6228
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2454
_journal_page_last               m2456
_journal_paper_doi               10.1107/S1600536805034938
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C4 H14 N2) [Mo S4]'
_chemical_formula_moiety         'C4 H14 N2 2+ , Mo S4 2-'
_chemical_formula_sum            'C4 H14 Mo N2 S4'
_chemical_formula_weight         314.35
_chemical_name_common            'butane-1,4-diammonium tetrathiomolybdate(VI)'
_chemical_name_systematic
;
butane-1,4-diammonium tetrathiomolybdate(VI)
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.558(10)
_cell_angle_beta                 81.561(13)
_cell_angle_gamma                83.701(12)
_cell_formula_units_Z            2
_cell_length_a                   7.1447(11)
_cell_length_b                   8.2159(12)
_cell_length_c                   10.5031(19)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      15
_cell_volume                     597.56(17)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1998)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe AED-II four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3726
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.2604P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                2852
_reflns_number_total             3467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6228.cif
_cod_data_source_block           I
_cod_original_cell_volume        597.57(17)
_cod_database_code               2207315
_cod_database_fobs_code          2207315