(C~4~H~14~N~2~)~2~[Mo~8~O~26~]·2H~2~O: a new molybdate salt
Thorn, Katherine J.; Narducci Sarjeant, Amy; Norquist, Alexander J.; Acta Crystallographica Section E 61 (2005) m1665–m1667; doi:10.1107/S1600536805023512

data_2206564
_publ_section_title
;
 (C~4~H~14~N~2~)~2~[Mo~8~O~26~]&#x00B7;2H~2~O: a new molybdate salt
;
_journal_coeditor_code           SU6219
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1665
_journal_page_last               m1667
_journal_paper_doi               10.1107/S1600536805023512
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C4 H14 N2)2 [Mo8 O26], 2H2 O'
_chemical_formula_moiety         'C8 H32 Mo8 N4 O28'
_chemical_formula_sum            'C8 H32 Mo8 N4 O28'
_chemical_formula_weight         1399.88
_chemical_name_systematic
;
2-(dimethylammonio)ethanaminium hexacosaoxaoctamolybdate dihydrate
;
_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
_cell_angle_alpha                79.304(8)
_cell_angle_beta                 70.145(10)
_cell_angle_gamma                78.793(9)
_cell_formula_units_Z            1
_cell_length_a                   7.7451(9)
_cell_length_b                   10.3145(10)
_cell_length_c                   10.8614(11)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    110
_cell_measurement_theta_max      9.827
_cell_measurement_theta_min      0.642
_cell_volume                     793.79(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ATOMS (Dowty, 2002)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Betteridge et al., 2003)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
CrysAlis CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7063
_diffrn_reflns_theta_full        25.737
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         3.951
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(multifaceted crystal model; Clark & Reid, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.928
_exptl_crystal_description       rod
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000645
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] =
 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~
are the
 Chebychev coefficients listed below and x= Fcalc/Fmax Method =
 Robust
Weighting (Prince, 1982) W = [weight] *
 [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are: 21.5 18.7 19.2 3.32 3.23
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0594
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                2754
_reflns_number_total             3918
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su6219.cif
_cod_data_source_block           I
_cod_database_code               2206564