Multicomponent Polyanions. 53. Structure of Tetrakis(trimethylammonium) Tetra-μ-oxo-bis(triaquahexadecaoxo(trioxophenylphosphato)hexamolybdate) Dihydrate, [NH(CH~3~)~3~]~4~[{(C~6~H~5~P)Mo~6~O~21~(H~2~O)~3~}~2~].2H~2~O
Lyxell,D-G.; Bostrom,D.; Hashimoto,M.; Pettersson,L.; Acta Crystallographica Section B 54 (1998) 424–430; doi:10.1107/S010876819701776X

data_2002890
_publ_contact_author
;
     Dan-Goran Lyxell
     Umea Unversity
     Inorganic Chemistry
     S-90 187
     Umea
     Sweden
;
_publ_section_title
;
 Multicomponent Polyanions. 53. Structure of
 Tetrakis(trimethylammonium)
 Tetra-\m-oxo-bis(triaquahexadecaoxo(trioxophenylphosphato)hexamolybdate)
 Dihydrate,
 [NH(CH~3~)~3~]~4~[{(C~6~H~5~P)Mo~6~O~21~(H~2~O)~3~}~2~].2H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              424
_journal_page_last               430
_journal_paper_doi               10.1107/S010876819701776X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C24 H66 N4 O50 Mo12 P2 '
_chemical_formula_sum            'C24 H66 Mo12 N4 O50 P2'
_chemical_formula_weight         2424.0
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.37(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   11.211(5)
_cell_length_b                   12.862(3)
_cell_length_c                   23.050(10)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      9.0
_cell_volume                     3314(2)
_computing_data_reduction        xtal_DIFDAT_SORTRF_ADDREF
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal_GENEV_GENSIN_GENTAN
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Syntex R3'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_av_sigmaI/netI    .016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14937
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.34
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .740
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.165
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       18E2(2)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.189
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     416
_refine_ls_number_reflns         9722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 17.7 + 0.181F -45.8sin\q]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .07
_refine_ls_wR_factor_obs         .059
_reflns_number_observed          9763
_reflns_number_total             12059
_reflns_observed_criterion       refl_observed_if_I____>3.0_sigma(I___)
_cod_data_source_file            ab0384.cif
_cod_data_source_block           phenno
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 17.7 + 0.181F
-45.8sin\q]' 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) + 17.7 + 0.181F -45.8sin\q]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H66 N4 O50 Mo12 P2 '
_cod_database_code               2002890