Octakis(dibutylammonium) decamolybdate(VI)
Gueye, Papa Aly; Yaffa, Lamine; Seye, Dame; Ndoye, Daouda; Traoré, Bocar; Sidibé, Mamadou; Diop, Cheikh Abdoul Khadir; Shova, Sergiu; IUCrData 9 (2024) x240463–; doi:10.1107/S2414314624004632

data_1571768
_publ_section_title
;
 Octakis(dibutylammonium) decamolybdate(VI)
;
_journal_coeditor_code           WM4210
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240463
_journal_paper_doi               10.1107/S2414314624004632
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '(C8 H20 N)8 [Mo10 O34]'
_chemical_formula_moiety         '8(C8 H20 N +), Mo10 O34 8-'
_chemical_formula_sum            'C64 H160 Mo10 N8 O34'
_chemical_formula_weight         2545.39
_chemical_name_systematic
;
Octakis(dibutylammonium) decamolybdate(VI)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0785(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.21628(18)
_cell_length_b                   20.7477(2)
_cell_length_c                   18.2210(2)
_cell_measurement_reflns_used    25536
_cell_measurement_temperature    130.0(2)
_cell_measurement_theta_max      76.6870
_cell_measurement_theta_min      3.2990
_cell_volume                     5047.74(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42024
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_min         3.310
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       needle
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9853
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+16.9839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                8753
_reflns_number_total             9853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4210.cif
_cod_data_source_block           I
_cod_original_cell_volume        5047.74(12)
_cod_database_code               1571768
_shelx_hkl_checksum              87086
_shelx_res_checksum              48110