A new inorganic–organic hybrid: tetraimidazolium octamolybdate(VI) containing the β-form of the [Mo~8~O~26~]^4{-^} anion
Gili, Pedro; Núñez, Pedro; Martín-Zarza, Pedro; Lorenzo-Luis, Pablo A.; Acta Crystallographica Section C 56 (2000) e441–e442; doi:10.1107/S0108270100012221

data_2011457
_publ_section_title
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 A new inorganic--organic hybrid: tetraimidazolium octamolybdate(VI)
 containing the \b-form of the [Mo~8~O~26~]^4{-^} anion
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e441
_journal_page_last               e442
_journal_paper_doi               10.1107/S0108270100012221
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C3 H5 N2)4 [Mo8 O26]'
_chemical_formula_moiety         '4C3 H5 N2 1+, Mo8 O26 4-'
_chemical_formula_sum            'C12 H20 Mo8 N8 O26'
_chemical_formula_weight         1459.88
_chemical_name_common            'Tetraimidazolium octamolybdate(VI)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.938(11)
_cell_angle_beta                 75.667(12)
_cell_angle_gamma                64.891(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3491(15)
_cell_length_b                   9.7506(12)
_cell_length_c                   10.3634(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.8
_cell_volume                     828.8(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4/PC (Harms, 1996)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Enraf-nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .0169
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5293
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  .569
_exptl_absorpt_correction_T_min  .402
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         .544
_refine_diff_density_min         -.983
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .927
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_gt           .024
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .076
_reflns_number_gt                4355
_reflns_number_total             5012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0386.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' 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_database_code               2011457