Bis(butane-1,4-diammonium) di-μ-oxido-bis[trifluoridooxidomolybdate(V)] monohydrate
Lhoste, J.; Hemon-Ribaud, A.; Maisonneuve, V.; Jobic, S.; Bujoli-Doeuff, M.; Acta Crystallographica Section E 68 (2012) m1520–; doi:10.1107/S1600536812046892

data_2237057
_publ_section_title
;
 Bis(butane-1,4-diammonium) di-\m-oxido-bis[trifluoridooxidomolybdate(V)]
 monohydrate
;
_journal_coeditor_code           VN2059
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1520
_journal_paper_doi               10.1107/S1600536812046892
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C4 H14 N2)2 [Mo2 O4 F6], H2 O'
_chemical_formula_moiety         '2(C4 H14 N2 2+), F6 Mo2 O4 4-, H2 O'
_chemical_formula_sum            'C8 H30 F6 Mo2 N4 O5'
_chemical_formula_weight         568.24
_chemical_name_systematic
;
Bis(butane-1,4-diammonium) di-\m-oxido-bis[trifluoridooxidomolybdate(V)]
monohydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.019(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.010(2)
_cell_length_b                   8.788(2)
_cell_length_c                   14.294(4)
_cell_measurement_reflns_used    79
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      61.1
_cell_measurement_theta_min      5.2
_cell_volume                     980.3(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
'<i>ORTEP-3</i> (Farrugia, 2012) and <i>DIAMOND</i> (Brandenburg, 1999)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35088
_diffrn_reflns_theta_full        31.63
_diffrn_reflns_theta_max         31.63
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelets
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.645
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0354P)^2^+1.2558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                2690
_reflns_number_total             3240
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2237057
_cod_database_fobs_code          2237057