Crystal structure of bis[3,3'-(butane-1,4-diyl)diimidazol-1-ium] octamolybdate(VI), [C10H16N4]2[Mo8O26]
Wei-Qiu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 103–; doi:

data_8102631
_publ_section_title
;
 Crystal structure of bis[3,3'-(butane-1,4-diyl)diimidazol-1-ium]
 octamolybdate(VI), [C10H16N4]2[Mo8O26]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              103
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         C20H32Mo8N8O26
_chemical_formula_sum            'C20 H32 Mo8 N8 O26'
_chemical_formula_weight         1568.06
_chemical_melting_point          ?
_chemical_name_systematic
;
bis[3,3'-(butane-1,4-diyl)diimidazol-1-ium] -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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.400(6)
_cell_angle_beta                 107.720(6)
_cell_angle_gamma                91.379(5)
_cell_formula_units_Z            1
_cell_length_a                   9.4762(7)
_cell_length_b                   10.2768(6)
_cell_length_c                   11.4395(6)
_cell_measurement_reflns_used    5185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0902
_cell_measurement_theta_min      3.3455
_cell_volume                     997.99(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [3]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [5](Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.846
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7396
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.7860
_exptl_absorpt_correction_T_min  0.4310
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0395P)^2^+0.2268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3769
_reflns_number_total             4560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2870.cff
_cod_data_source_block           a
_cod_depositor_comments
;
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_cell_volume        997.99(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102631