The new heteropolyoxometalate compound (C~6~H~8~N)~5~[HAs~2~Mo~6~O~26~(H~2~O)]·3H~2~O: crystal structure and Hirshfeld surface analysis
Harchani, Ali; Trzybiński, Damian; Pawledzio, Sylwia; Woźniak, Krzysztof; Haddad, Amor; Acta Crystallographica Section C 74 (2018) 1088–1093; doi:10.1107/S2053229618012317

data_2021216
_publ_section_title
;
 The new heteropolyoxometalate compound
 (C~6~H~8~N)~5~[HAs~2~Mo~6~O~26~(H~2~O)]&#x00B7;3H~2~O: crystal structure
 and Hirshfeld surface analysis
;
_journal_coeditor_code           QP3014
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1088
_journal_page_last               1093
_journal_paper_doi               10.1107/S2053229618012317
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C6 H8 N)5 [H As2 Mo6 O26 (H2 O)], 3H2 O'
_chemical_formula_moiety         '5(C6 H8 N +), As2 H3 Mo6 O27 5-, 3(H2 O)'
_chemical_formula_sum            'C30 H49 As2 Mo6 N5 O30'
_chemical_formula_weight         1685.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 98.9698(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1301(2)
_cell_length_b                   15.4385(2)
_cell_length_c                   23.1563(4)
_cell_measurement_reflns_used    13108
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1150
_cell_measurement_theta_min      1.9410
_cell_volume                     4989.71(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009), DIAMOND (Brandenburg & Putz,
2005) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0128
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku SuperNova Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            47915
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         27.864
_diffrn_reflns_theta_min         1.951
_exptl_absorpt_coefficient_mu    6.294
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_description       prism
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.706
_refine_diff_density_min         -1.775
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         24193
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+5.4855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                17848
_reflns_number_total             24193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3014sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021216.cif.'
_cod_original_cell_volume        4989.72(14)
_cod_database_code               2021216
_cod_database_fobs_code          2021216