Triammonium hexahydroxidooctadecaoxidohexamolybdogallate(III) heptahydrate
Mensinger, Zachary L.; Zakharov, Lev N.; Johnson, Darren W.; Acta Crystallographica Section E 64 (2008) i8–i9; doi:10.1107/S1600536807068067

data_2217680
_publ_section_title
;
 Triammonium hexahydroxidooctadecaoxidohexamolybdogallate(III)
 heptahydrate
;
_journal_coeditor_code           WM2161
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i8
_journal_page_last               i9
_journal_paper_doi               10.1107/S1600536807068067
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(N H4)3 [Ga Mo6 (O H)6 O18], 7H2 O'
_chemical_formula_structural     '(N H4)3 [Ga (O H)6 Mo6 O18] (H2 O)7'
_chemical_formula_sum            'Ga H32 Mo6 N3 O31'
_chemical_formula_weight         1215.65
_chemical_name_systematic
;
Triammonium hexahydroxidooctadecaoxidohexamolybdogallate(III) heptahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-6.10
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7642(15)
_cell_length_b                   10.9651(7)
_cell_length_c                   11.7599(8)
_cell_measurement_reflns_used    4958
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.56
_cell_volume                     2888.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000'
_computing_publication_material  'SHELXTL (Bruker, 2000'
_computing_structure_refinement  'SHELXTL (Bruker, 2000'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15163
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.557
_exptl_absorpt_correction_T_max  0.9008
_exptl_absorpt_correction_T_min  0.3451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+12.6663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                4471
_reflns_number_total             6225
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2161.cif
_cod_data_source_block           I
_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_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H32 Ga Mo6 N3 O31'
_cod_database_code               2217680
_cod_database_fobs_code          2217680