Poly[bis(triethylammonium) tetraethylammonium hexacosaoxopotassiooctamolybdate]
Bo Liu; Chuan-Bi Li; Zhou Shi; Yan-Wei Li; Acta Crystallographica Section E 62 (2006) m2764–m2766; doi:10.1107/S1600536806039110

data_2210511
_publ_section_title
;
 Poly[bis(triethylammonium) tetraethylammonium
 hexacosaoxopotassiooctamolybdate]
;
_journal_coeditor_code           BI2069
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2764
_journal_page_last               m2766
_journal_paper_doi               10.1107/S1600536806039110
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H16 N1)2 (C8 H20 N) [K Mo8 O26]'
_chemical_formula_moiety         '2C6 H16 N +, C8 H20 N +, K Mo8 O26 3-'
_chemical_formula_sum            'C20 H52 K Mo8 N3 O26'
_chemical_formula_weight         1557.27
_chemical_name_systematic
;Poly[bis(triethylammonium) tetraethylammonium
 hexacosaoxopotassiooctamolybdate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.6660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2665(13)
_cell_length_b                   10.9129(6)
_cell_length_c                   18.7274(10)
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.65
_cell_volume                     4395.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11643
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+30.4579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                3494
_reflns_number_total             4364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210511
_cod_database_fobs_code          2210511