1-(1<i>H</i>-1,3-Benzimidazol-2-yl)guanidinium dihydrogendodecamolybdophosphate‒methanol‒water (1/2.5/4)
Mehrdad Pourayoubi; Ali Reza Mahjoub; Acta Crystallographica Section E 63 (2007) m2622–m2623; doi:10.1107/S1600536807046612

data_2215577
_publ_section_title
;
 1-(1<i>H</i>-1,3-Benzimidazol-2-yl)guanidinium
 dihydrogendodecamolybdophosphate--methanol--water (1/2.5/4)
;
_journal_coeditor_code           LH2487
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2622
_journal_page_last               m2623
_journal_paper_doi               10.1107/S1600536807046612
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C8 H10 N5) [H2 P Mo12 O40], 2.5C H4 O, 4H2 O'
_chemical_formula_moiety
'C8 H10 N5 +, H2 Mo12 O40 P -, 2.5(C H4 O), 4(H2 O)'
_chemical_formula_sum            'C10.5 H30 Mo12 N5 O46.5 P'
_chemical_formula_weight         2152.65
_chemical_name_systematic
;
1-(1<i>H</i>-1,3-benzimidazol-2-yl)guanidinium
dihydrogendodecamolybdophosphate--methanol--water (1:2.5:4)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.639(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9025(12)
_cell_length_b                   18.2497(19)
_cell_length_c                   12.7798(13)
_cell_measurement_reflns_used    7125
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.31
_cell_volume                     2614.5(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22667
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.919
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2038
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.675
_refine_diff_density_min         -1.278
_refine_ls_abs_structure_details 'Flack (1983), 4793 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         9960
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0427
_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^)+(0.01P)^2^+25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                9679
_reflns_number_total             9960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2487.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan' changed
to 'multi-scan' 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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' 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_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10.50 H30 Mo12 N5 O46.50 P'
_cod_database_code               2215577
_cod_database_fobs_code          2215577