Tris(piperazinium) Octamolybdate, (C~4~H~12~N~2~)~3~[Mo~8~O~27~]
Harrison, W. T. A.; Dussack, L. L.; Jacobson, A. J.; Acta Crystallographica Section C 52 (1996) 1075–1077; doi:10.1107/S0108270195015642

data_2004928
_publ_section_title
;
 Tris(piperazinium) Octamolybdate, (C~4~H~12~N~2~)~3~[Mo~8~O~27~]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1075
_journal_page_last               1077
_journal_paper_doi               10.1107/S0108270195015642
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'not determined'
_chemical_formula_iupac          '(C4 H12 N2)3 [Mo8 O27]'
_chemical_formula_moiety         '3(N~2~C~4~H~12~) 2+ (Mo~8~O~27~) 6-'
_chemical_formula_sum            'C12 H36 Mo8 N6 O27'
_chemical_formula_weight         1463.96
_chemical_melting_point          'decomposes before melting'
_chemical_name_systematic
;
Trikis-(piperizinium) 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'
_cell_angle_alpha                100.15(5)
_cell_angle_beta                 106.51(6)
_cell_angle_gamma                101.75(5)
_cell_formula_units_Z            1
_cell_length_a                   8.802(6)
_cell_length_b                   9.517(5)
_cell_length_c                   10.989(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     836.8(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'RC85 (Baird, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'local routines'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf Nonius CAD4 automated diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7313
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '10000 seconds'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.98
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            'slight purple tint'
_exptl_crystal_density_diffrn    2.952
_exptl_crystal_description       'irregular lump'
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.8
_refine_diff_density_min         -1.2
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_coef       7.3(3)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_goodness_of_fit_obs   1.03
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; Tukey-Prince weighting scheme, fitted using a 3-term
Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_all         0.026
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          4812
_reflns_number_total             4812
_reflns_observed_criterion
'all reflections with I > 0 considered observed'
_cod_data_source_file            ta1054.cif
_cod_data_source_block           MO8O27
_cod_original_cell_volume        837.0(10)
_cod_database_code               2004928