One-dimensional decavanadate chains in the crystal structure of Rb~4~[Na(H~2~O)~6~][HV~10~O~28~]·4H~2~O
Yakubovich, Olga V.; Steele, Ian M.; Yakovleva, Ekaterina V.; Dimitrova, Olga V.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S205322961500844X

data_2019954
_publ_section_title
;
 One-dimensional decavanadate chains in the crystal structure of
 Rb~4~[Na(H~2~O)~6~][HV~10~O~28~]&#x00B7;4H~2~O
;
_journal_coeditor_code           RA5004
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961500844X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Rb4 [Na (H2 O)6] [H V10 O28], 4H2 O'
_chemical_formula_moiety         'Na O38 Rb4 V10, 21(H)'
_chemical_formula_sum            'H21 Na O38 Rb4 V10'
_chemical_formula_weight         1503.44
_chemical_name_common            'Rubidium sodium decavanadate'
_chemical_name_systematic
;
Tetrarubidium hexaaquasodium hydrogen decavanadate tetrahydrate,
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4500(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7971(5)
_cell_length_b                   11.0286(5)
_cell_length_c                   13.7963(6)
_cell_measurement_reflns_used    4067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.31
_cell_volume                     1637.87(13)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Duel Microsource D8 Venture'
_diffrn_measurement_method       \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  0.0
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4067
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    8.763
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.676
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.702
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.699
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3523
_reflns_number_total             4067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ra5004sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2019954
_cod_database_fobs_code          2019954