Crystal structure of [3,3'-butylenebis(imidazole-1,1'-diium)]bis[3,3'-butylenebis(imidazol-1-ium)]octamolybdate — water (1:2), [C10H16N4][(C10H15N4)Mo8O26] • 2H2O
Wei-Qiu Kan; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 497–; doi:

data_8103189
_publ_section_title
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 Crystal structure of
 [3,3'-butylenebis(imidazole-1,1'-diium)]bis[3,3'-butylenebis(imidazol-1-ium)]octamolybdate
 --- water (1:2), [C10H16N4][(C10H15N4)Mo8O26] &#x2022; 2H2O
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              497
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C30 H46 Mo8 N12 O26,2(H2O) '
_chemical_formula_sum            'C30 H50 Mo8 N12 O28'
_chemical_formula_weight         1794.34
_chemical_melting_point          ?
_chemical_name_systematic
;
 diaqua-tri[3,3'-(butane-1,4-diyl)diimidazol-1-ium]octamolybdate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.949(2)
_cell_angle_beta                 86.274(2)
_cell_angle_gamma                65.506(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3318(3)
_cell_length_b                   11.8120(3)
_cell_length_c                   12.1403(3)
_cell_measurement_reflns_used    6743
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8540
_cell_measurement_theta_min      4.0631
_cell_volume                     1273.58(7)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [4](Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.854
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10895
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.7143
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6291
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                4998
_reflns_number_total             6291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3430.cff
_cod_data_source_block           a
_cod_depositor_comments
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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 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        1273.58(6)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8103189