K~6~[Mo~6~V~2~O~26~]·4H~2~O
Strukan, Neven; Devčić, Maja; Kamenar, Boris; Giester, Gerald; Acta Crystallographica Section E 58 (2002) i114–i116; doi:10.1107/S1600536802020536

data_2201255
_publ_section_title
;
 K~6~[Mo~6~V~2~O~26~]&#x00B7;4H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i114
_journal_page_last               i116
_journal_paper_doi               10.1107/S1600536802020536
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'K6 [Mo6 V2 O26], 4H2 O'
_chemical_formula_moiety         '(K +)6, (Mo6 V2 O26 6-), 4(H2 O)'
_chemical_formula_structural     'K6 (Mo6 V2 O6) (H2 O)4'
_chemical_formula_sum            'H8 K6 Mo6 O30 V2'
_chemical_formula_weight         1400.18
_chemical_name_systematic
;
hexapotassium hexamolybdodivanadate tetrahydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 128.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.717(3)
_cell_length_b                   12.813(3)
_cell_length_c                   9.251(2)
_cell_measurement_reflns_used    3364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.26
_cell_measurement_theta_min      2.38
_cell_volume                     1360.9(8)
_computing_cell_refinement       DENZO
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEPII (Johnson,1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '2\% \f and \w'
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6362
_diffrn_reflns_theta_full        36.26
_diffrn_reflns_theta_max         36.26
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    4.362
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.879
_refine_ls_extinction_coef       0.00280(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0270P)^2^+8.9089P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3267
_reflns_number_total             3364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2201255
_cod_database_fobs_code          2201255