Crystal structure of tetraimidazolium bis(imidazole-kN)-(di-m4-oxo)-(tetra-m3-oxo)-(hexa-m2-oxo)-tetradecaoxo-octamolybdate(VI), [C3H5N2]4[(C3H4N2)2Mo8O26]
Jiao Guo; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 183–; doi:

data_8102637
_publ_section_title
;
 Crystal structure of tetraimidazolium
 bis(imidazole-kN)-(di-m4-oxo)-(tetra-m3-oxo)-(hexa-m2-oxo)-tetradecaoxo-octamolybdate(VI),
 [C3H5N2]4[(C3H4N2)2Mo8O26]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              183
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C6 H8 Mo8 N4 O26, 4(C3 H5 N2)'
_chemical_formula_sum            'C18 H28 Mo8 N12 O26'
_chemical_formula_weight         1596.00
_chemical_melting_point          ?
_chemical_name_common
;            
Tetraimidazolium
bis(imidazole-\k<i>N</i>)di-\m~4~-oxido-tetra-\m~3~-oxido-hexa-\m~2~-oxido-
tetradecaoxidooctamolybdate(VI)
;
_chemical_name_systematic
;
Tetraimidazolium
bis(imidazole-\k<i>N</i>)di-\m~4~-oxido-tetra-\m~3~-oxido-hexa-\m~2~-oxido-
tetradecaoxidooctamolybdate(VI)
;
_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                 96.385(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4563(4)
_cell_length_b                   12.6941(4)
_cell_length_c                   14.2248(5)
_cell_measurement_reflns_used    4758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      3.3
_cell_volume                     2055.84(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [2]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [4]'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Oxford Diffraction: CrysAlis [2].
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.994
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                2944
_reflns_number_total             4756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2878.cff
_cod_data_source_block           1
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               8102637