Tris(2-methoxyethanaminium) dodecamolybdophosphate trihydrate
Raissi Shabari, Akbar; Kharaghani, Sara; Pourayoubi, Mehrdad; Acta Crystallographica Section E 66 (2010) m1000–; doi:10.1107/S1600536810028801

data_2226991
_publ_section_title
;
 Tris(2-methoxyethanaminium) dodecamolybdophosphate trihydrate
;
_journal_coeditor_code           LH5078
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1000
_journal_paper_doi               10.1107/S1600536810028801
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C3 H10 N O)3 [P Mo12 O40], 3H2 O'
_chemical_formula_moiety         '3(C3 H10 N O +), Mo12 O40 P 3-, 3(H2 O)'
_chemical_formula_sum            'C9 H36 Mo12 N3 O46 P'
_chemical_formula_weight         2104.66
_chemical_name_systematic
;
Tris(2-methoxyethanaminium) dodecamolybdophosphate trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.8760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7806(2)
_cell_length_b                   27.0489(4)
_cell_length_c                   14.6360(2)
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4590.25(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            100492
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.319
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    3.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         12174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                10404
_reflns_number_total             12174
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            lh5078.cif
_cod_data_source_block           I
_cod_original_cell_volume        4590.24(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226991
_cod_database_fobs_code          2226991