Synthesis and characterization of the Anderson‒Evans tungstoantimonate [Na~5~(H~2~O)~18~{(HOCH~2~)~2~CHNH~3~}~2~][SbW~6~O~24~]
Sifaki, Kleanthi; Gumerova, Nadiia I.; Giester, Gerald; Rompel, Annette; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621006239

data_2022398
_publ_section_title
;
 Synthesis and characterization of the Anderson--Evans tungstoantimonate
 [Na~5~(H~2~O)~18~{(HOCH~2~)~2~CHNH~3~}~2~][SbW~6~O~24~]
;
_journal_coeditor_code           KY3204
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621006239
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Na5 (H2 O)18 (C3 H10 N1 O2)2] [Sb W6 O24]'
_chemical_formula_moiety         'C6 H56.001 N2 Na5 O22 7+, O24 Sb W6 7-'
_chemical_formula_sum            'C6 H56 N2 Na5 O46 Sb W6'
_chemical_formula_weight         2232.32
_chemical_name_systematic
;
Sodium-serinol hexatungstoanitimonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   13.9179(9)
_cell_length_c                   16.2090(10)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.43
_cell_volume                     4622.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and
PLATON (Spek, 2020)
;
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;
SHELXL2018 (Sheldrick, 2015b)
;
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;
SHELXT2018 (Sheldrick, 2015a) and
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
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_diffrn_reflns_theta_max         33.203
_diffrn_reflns_theta_min         1.988
_diffrn_source_current           0.6
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_diffrn_source_voltage           50.0
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;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_F_000             4096
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_exptl_crystal_size_mid          0.08
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_refine_diff_density_min         -0.689
_refine_ls_extinction_coef       0.000087(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.151
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_refine_ls_number_reflns         8841
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0131
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0049P)^2^+8.8181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0243
_refine_ls_wR_factor_ref         0.0246
_reflns_number_gt                8213
_reflns_number_total             8841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3204sup1.cif
_cod_data_source_block           I
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_shelx_estimated_absorpt_t_min   0.304
_shelx_estimated_absorpt_t_max   0.509
_shelx_hkl_checksum              73293
_shelx_res_checksum              77504
_cod_database_fobs_code 2022398