Hexakis{[1-(dimethylamino)propylidene]oxidanium} bis(dodecamolybdophosphate) <i>N</i>,<i>N</i>-dimethylpropionamide pentasolvate
Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Derakhshan Rad, Shadi; Acta Crystallographica Section E 68 (2012) m1226–m1227; doi:10.1107/S1600536812036677

data_2236434
_publ_section_title
;
 Hexakis{[1-(dimethylamino)propylidene]oxidanium}
 bis(dodecamolybdophosphate) <i>N</i>,<i>N</i>-dimethylpropionamide
 pentasolvate
;
_journal_coeditor_code           LH5510
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1226
_journal_page_last               m1227
_journal_paper_doi               10.1107/S1600536812036677
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C5 H12 N O)3 [P Mo12 O40], 2.5C5 H11 N O'
_chemical_formula_moiety
'3(C5 H12 N O +), Mo12 O40 P 3-, 2.5(C5 H11 N O)'
_chemical_formula_sum            'C27.5 H63.5 Mo12 N5.5 O45.5 P'
_chemical_formula_weight         2381.59
_chemical_name_systematic
;
Hexakis{[1-(dimethylamino)propylidene]oxidanium} bis(dodecamolybdophosphate)
<i>N</i>,<i>N</i>-dimethylpropionamide pentasolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                110.3220(10)
_cell_angle_beta                 96.1720(10)
_cell_angle_gamma                97.0790(10)
_cell_formula_units_Z            4
_cell_length_a                   11.3691(5)
_cell_length_b                   23.7595(10)
_cell_length_c                   25.5382(11)
_cell_measurement_reflns_used    5907
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.19
_cell_volume                     6335.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            92777
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1678
_refine_ls_number_reflns         29585
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                15934
_reflns_number_total             29585
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lh5510.cif
_cod_data_source_block           I
_cod_database_code               2236434
_cod_database_fobs_code          2236434