Tetrakis(tetramethylammonium) octamolybdate dihydrate
Harrison, W. T. A.; Stucky, G. D.; Gier, T. E.; Acta Crystallographica Section C 49 (1993) 1900–1902; doi:10.1107/S0108270193004810

data_2001201
_publ_section_title
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 Tetrakis(tetramethylammonium) octamolybdate dihydrate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1900
_journal_page_last               1902
_journal_paper_doi               10.1107/S0108270193004810
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[N1 (C1 H3 )4 ]4 '[Mo8 O26]. 2H2 O1'
_chemical_formula_structural     '[N(CH~3~)~4~]~4~.Mo~8~O~26~.2H~2~O'
_chemical_formula_sum            'C16 H52 Mo8 N4 O28'
_chemical_formula_weight         1516.12
_chemical_name_systematic
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Tetra-(tetramethylammonium) Octamolybdate Dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.301(6)
_cell_angle_beta                 108.962(5)
_cell_angle_gamma                75.234(4)
_cell_formula_units_Z            1
_cell_length_a                   10.539(2)
_cell_length_b                   11.902(2)
_cell_length_c                   9.714(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      9
_cell_measurement_theta_min      5
_cell_volume                     1113.8(4)
_computing_cell_refinement       'UCLA Crystallographic Software'
_computing_data_collection
'UCLA crystallographic software (Strouse, 1982)'
_computing_data_reduction        'UCLA Crystallographic Software'
_computing_molecular_graphics    'locally modified ORTEPII (Johnson, 1976)'
_computing_publication_material  'local routines'
_computing_structure_refinement
'CRYSTALS (Carruthers, Watkin & Betteridge, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Huber automated diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2550
_diffrn_reflns_reduction_process 'Lehman-Larsen method'
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        <+-2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_description       lump
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.89
_refine_ls_extinction_coef       42(4)
_refine_ls_extinction_method     Larson
_refine_ls_hydrogen_treatment    'H atom positions not determined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          1805
_reflns_number_total             2550
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1072.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11
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_cod_original_cell_volume        1114(2)
_cod_database_code               2001201