The crystal structure of hexalithium decavanadate hexadecahydrate, H32Li6O44V10
Liu, Wanxing; Wang, Baolei; Yang, Yanbing; Liu, Dong; Dai, Yifan; Zhang, Meiyu; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 399–401; doi:10.1515/ncrs-2022-0524

data_8107452
_publ_section_title
;
 The crystal structure of hexalithium decavanadate hexadecahydrate,
 H32Li6O44V10
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              399
_journal_page_last               401
_journal_paper_doi               10.1515/ncrs-2022-0524
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'H32 Li6 O44 V10'
_chemical_formula_sum            'H32 Li6 O44 V10'
_chemical_formula_weight         1287.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3463(7)
_cell_length_b                   17.6637(14)
_cell_length_c                   9.2458(8)
_cell_measurement_reflns_used    2576
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      1
_cell_measurement_theta_min      0.236
_cell_volume                     1689.7(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.306
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      10.528
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+2.0800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1252
_reflns_number_total             1589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0524_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107452
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1A-H5
 2.15 with sigma of 0.01
 O2-O14_$1
 3 with sigma of 0.01
3.a Riding coordinates:
 O1(H1A,H1B), O3(H3A,H3B), O4(H4), O5(H5), O6(H6), O7(H7)
;
_shelx_res_checksum              67401
_shelx_hkl_checksum              48074
_olex2_submission_special_instructions 'No special instructions were received'