Tetrakis(triethylammonium) Octamolybdate(VI) Dihydrate
Fun, H.-K.; Yip, B.-C.; Niu, J.-Y.; You, X.-Z.; Acta Crystallographica Section C 52 (1996) 506–509; doi:10.1107/S0108270195011747

data_2004563
_publ_section_title
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 Tetrakis(triethylammonium) Octamolybdate(VI) Dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              506
_journal_page_last               509
_journal_paper_doi               10.1107/S0108270195011747
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C6 H16 N1)4 [Mo8 O26], 2H2 O1'
_chemical_formula_moiety         '4[(C2H5)3NH], [Mo8O26], 2(H2O)'
_chemical_formula_sum            'C24 H68 Mo8 N4 O28'
_chemical_formula_weight         1628.34
_chemical_name_systematic
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Tetrakis(triethylamine) Octamolybdate(VI) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 101.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.478(3)
_cell_length_b                   13.027(3)
_cell_length_c                   17.550(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2573.4(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \q-2\q
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7334
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.4539
_exptl_absorpt_correction_T_min  0.3291
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour
;
Initially colorless, but turned dark purple upon irradiation with X-rays
;
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       'Transparent block'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.931
_refine_ls_extinction_coef       0.0108(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.174
_refine_ls_goodness_of_fit_obs   1.210
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.174
_refine_ls_restrained_S_obs      1.210
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_obs          0.0337
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0387P)^2^ + 4.7336P]
here P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0938
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          5407
_reflns_number_total             5885
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as1175.cif
_cod_data_source_block           niu7
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004563