Bis[(±)-<i>trans</i>-2-aminocyclohexylammonium] tetrathiomolybdate(VI) and <i>trans</i>-cyclohexane-1,4-diammonium tetrathiomolybdate(VI)
Srinivasan, Bikshandarkoil R.; Näther, Christian; Bensch, Wolfgang; Acta Crystallographica Section C 62 (2006) m98–m101; doi:10.1107/S0108270106001685

data_2014302
_publ_section_title
;
 Bis[(+-)-<i>trans</i>-2-aminocyclohexylammonium]
 tetrathiomolybdate(VI) and <i>trans</i>-cyclohexane-1,4-diammonium
 tetrathiomolybdate(VI)
;
_journal_coeditor_code           AV1276
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m98
_journal_page_last               m101
_journal_paper_doi               10.1107/S0108270106001685
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H16 N2) [Mo S4]'
_chemical_formula_moiety         'C6 H16 N2 2+, Mo S4 2-'
_chemical_formula_sum            'C6 H16 Mo N2 S4'
_chemical_formula_weight         340.39
_chemical_name_common
;
trans-cyclohexane-1,4-diammonium tetrathiomolybdate(VI)
;
_chemical_name_systematic
;
trans-cyclohexane-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           SHELXL-97
_cell_angle_alpha                108.621(10)
_cell_angle_beta                 92.564(10)
_cell_angle_gamma                106.240(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0045(12)
_cell_length_b                   9.6833(18)
_cell_length_c                   10.530(2)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.5
_cell_measurement_theta_min      20
_cell_volume                     642.7(2)
_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 diffractometer'
_diffrn_measurement_method       \w--\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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4363
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2h
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0205P)^2^+0.1519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                2951
_reflns_number_total             3747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1276.cif
_cod_data_source_block           II
_cod_database_code               2014302