Tetraammonium diaquadiperoxidooctamolybdate(VI) tetrahydrate
Ward, Antony J.; Arrow, Gregory J.; Maschmeyer, Thomas; Masters, Anthony F.; Turner, Peter; Clegg, Jack K.; Acta Crystallographica Section E 65 (2009) i53–i54; doi:10.1107/S1600536809023460

data_2222246
_publ_section_title
;
 Tetraammonium diaquadiperoxidooctamolybdate(VI) tetrahydrate
;
_journal_coeditor_code           BR2108
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i53
_journal_page_last               i54
_journal_paper_doi               10.1107/S1600536809023460
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(N H4)4 [Mo8 O24 (O 2)2 (H2 O)2], 4H2 O'
_chemical_formula_structural     '4(N H4 +), H4 Mo8 O30 4-, 4(H2 O)'
_chemical_formula_sum            'H28 Mo8 N4 O34'
_chemical_formula_weight         1395.78
_chemical_name_systematic
;
Tetraammonium dihydroxydiperoxooctamolybdate(VI) tetrahydrate
;
_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'
_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                 96.991(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.405(3)
_cell_length_b                   7.8706(19)
_cell_length_c                   18.063(4)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.82
_cell_volume                     1468.2(6)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction
'SAINT and XPREP (Bruker, 1995; Coppens <i>et al</i>., 1965)'
_computing_molecular_graphics
;
TEXSAN for Windows (Molecular Structure Corporation, 1998),
Xtal3.7 (Hall <i>et al</i>., 2000),
ORTEPII (Johnson, 1976) and
WinGX (Farrugia, 1999)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14005
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0.06
_diffrn_standards_number         244
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(XPREP; Bruker, 1995; Coppens <i>et al.</i>, 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.016P)^2^+2.2853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                3434
_reflns_number_total             3542
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2108.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 
;
_cod_original_cell_volume        1468.3(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222246
_cod_database_fobs_code          2222246