Hydrogen-Bonded Self-Assembly of Tris(2-ammonioethyl)amine Molybdate Hydrate, 4[N(CH~2~CH~2~NH~3~)~3~]^3+^.6[MoO~4~]^2{-^}.6H~2~O
Alyea, E. C.; Ferguson, G.; Xu, Z.; Acta Crystallographica Section C 51 (1995) 353–356; doi:10.1107/S0108270194009996

data_2003229
_publ_section_title
;
 Hydrogen-Bonded Self-Assembly of Tris(2-ammonioethyl)amine Molybdate
 Hydrate, 4[N(CH~2~CH~2~NH~3~)~3~]^3+^.6[MoO~4~]^2{-^}.6H~2~O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              353
_journal_page_last               356
_journal_paper_doi               10.1107/S0108270194009996
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesised by the authors'
_chemical_formula_moiety         '4(C6 H21 N4) 6[Mo O4], 6H2 O'
_chemical_formula_sum            'C24 H96 Mo6 N16 O30'
_chemical_formula_weight         1664.74
_chemical_name_systematic
;
2,2',2"-Triammoniumtriethylamine molybdate hexahydrate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.610(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.374(2)
_cell_length_b                   20.082(2)
_cell_length_c                   19.137(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      9.00
_cell_volume                     6292.3(19)
_computing_cell_refinement       'Enraf-Nonius CELDIM'
_computing_data_collection       'Enraf-Nonius Cad4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14084
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_T_max  0.6200
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_type   'empirical, 9 \y scans, 4\% steps'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       Block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       2472(314)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    'C-H, N-H and O-H = 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11057
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.049
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          11057
_reflns_number_total             13688
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            ab1214.cif
_cod_data_source_block           93-56eca
_cod_depositor_comments
;
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0008F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6292(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003229