[Oxybis(ethane-1,2-diyl)]bis(dimethylammonium) octamolybdate dihydrate
Ermert, David M.; Gembicky, Milan; Rheingold, Arnold L.; IUCrData 4 (2019) x191536–; doi:10.1107/S2414314619015360

data_1552941
_publ_section_title
;
 [Oxybis(ethane-1,2-diyl)]bis(dimethylammonium) octamolybdate dihydrate
;
_journal_coeditor_code           LH4048
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191536
_journal_paper_doi               10.1107/S2414314619015360
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '(C8 H22 N2 O)2 [Mo8 O26], 2D2 O'
_chemical_formula_moiety         '2(C8 H22 N2 O 2+), Mo8 O26 4-, 2(D2 O)'
_chemical_formula_sum            'C16 H44 D4 Mo8 N4 O30'
_chemical_formula_weight         1548.13
_chemical_name_systematic
;
[Oxybis(ethane-1,2-diyl)]bis(dimethylammonium) octamolybdate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.773(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.139(3)
_cell_length_b                   11.350(3)
_cell_length_c                   17.815(5)
_cell_measurement_reflns_used    4105
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.21
_cell_volume                     2035.8(10)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>OLEX2 </i>(Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Kappa Four-Circle'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8296
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         2.132
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_T_max  0.6462
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.879
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0204P)^2^+11.0569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                2992
_reflns_number_total             3652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4048sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2035.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552941
_cod_database_fobs_code          1552941
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              11852
_shelx_res_checksum              98169