Tris(ethylenediammonium) bis[(2-aminoethyl)ammonium] bis[bis(μ~5~-hydrogen phosphato)penta-μ~2~-oxido-decaoxidopentamolybdenum(VI)] decahydrate
Lu, Jing; Song, Hao; Wang, Da-Qi; Niu, Mei-Ju; Acta Crystallographica Section E 66 (2010) m599–m600; doi:10.1107/S160053681001545X

data_2226015
_publ_section_title
;
 Tris(ethylenediammonium) bis[(2-aminoethyl)ammonium]
 bis[bis(\m~5~-hydrogen
 phosphato)penta-\m~2~-oxido-decaoxidopentamolybdenum(VI)] decahydrate
;
_journal_coeditor_code           WM2326
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m599
_journal_page_last               m600
_journal_paper_doi               10.1107/S160053681001545X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C2 H10 N2)3 (C2 H9 N2)2 [Mo5 (H P O4)2 O15], 10H2 O'
_chemical_formula_moiety
'3(C2 H10 N2 2+), 2(C2 H9 N2 +), 2(H2 Mo5 O23 P2 4-), 10(H2 O1)'
_chemical_formula_sum            'C10 H72 Mo10 N10 O56 P4'
_chemical_formula_weight         2312.06
_chemical_name_systematic
;
Tris(ethylenediammonium) bis[(2-aminoethyl)ammonium] bis[bis(\m~5~-
hydrogen phosphato)penta-\m~2~-oxido-decaoxidopentamolybdenum(VI)]
decahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                87.405(2)
_cell_angle_beta                 73.1190(10)
_cell_angle_gamma                77.9780(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0045(11)
_cell_length_b                   10.6625(12)
_cell_length_c                   15.1884(19)
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.40
_cell_volume                     1516.2(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7582
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.5543
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+3.4931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                4015
_reflns_number_total             5253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2326.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               2226015
_cod_database_fobs_code          2226015