Pentaguanidinium monohydrogendiphosphopentamolybdate(VI) 2.5-hydrate, (CH~6~N~3~)~5~[HP~2~Mo~5~O~23~]·2.5H~2~O: hydrogen bonding and π-stacking in guanidinium cations
Di Tondo, Pietro; Pritchard, Robin Gavin; Acta Crystallographica Section C 68 (2012) i50–i52; doi:10.1107/S0108270112024419

data_2018547
_publ_section_title
;
 Pentaguanidinium monohydrogendiphosphopentamolybdate(VI) 2.5-hydrate,
 (CH~6~N~3~)~5~[HP~2~Mo~5~O~23~]&#x00B7;2.5H~2~O: hydrogen bonding and
 \p-stacking in guanidinium cations
;
_journal_coeditor_code           QS3013
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i50
_journal_page_last               i52
_journal_paper_doi               10.1107/S0108270112024419
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C H6 N3)5 [H P2 Mo5 O23] , 2.5H2 O'
_chemical_formula_moiety         '5(C H6 N3 +), H Mo5 O23 P2 5-, 2.5(H2 O)'
_chemical_formula_sum            'C5 H36 Mo5 N15 O25.5 P2'
_chemical_formula_weight         1256.13
_chemical_name_systematic
;
Pentaguanidinium monohydrogendiphosphopentamolybdate(VI) 2.5-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.873(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.0859(10)
_cell_length_b                   19.2656(9)
_cell_length_c                   15.7659(8)
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3489
_cell_measurement_theta_min      2.9642
_cell_volume                     7003.3(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire2 (large Be window)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27434
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         13733
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                9661
_reflns_number_total             13733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3013.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C5 H36 Mo5 N15 O25.50 P2'
_cod_database_code               2018547
_cod_database_fobs_code          2018547