Nonasodium decatungstodysprosate pentatriacontahydrate
Sawada, Keiju; Yamase, Toshihiro; Acta Crystallographica Section C 58 (2002) i149–i151; doi:10.1107/S0108270102016773

data_2013054
_publ_section_title
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 Nonasodium decatungstodysprosate pentatriacontahydrate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i149
_journal_page_last               i151
_journal_paper_doi               10.1107/S0108270102016773
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Na9 [Dy (W5 O18)2] , 35H2 O'
_chemical_formula_moiety         '9Na + , Dy O36 W10 9- , 35H2 O'
_chemical_formula_sum            'Dy H70 Na9 O71 W10'
_chemical_formula_weight         3414.54
_chemical_name_common            Decatungstodysprosate
_chemical_name_systematic
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Nonasodium decatungstodysprosate pentatriacontahydrate
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_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.5190(10)
_cell_angle_beta                 91.231(2)
_cell_angle_gamma                82.789(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0914(8)
_cell_length_b                   20.5067(12)
_cell_length_c                   12.7721(6)
_cell_measurement_reflns_used    27035
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     3277.4(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
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CrystalStructure (Molecular Structure Corporation & Rigaku Corporation, 2001)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33444
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.783
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3086
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.44
_refine_diff_density_min         -3.19
_refine_ls_extinction_coef       0.00070(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         14785
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0579P)^2^+24.6886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                13098
_reflns_number_total             14785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1388.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2013054
_cod_database_fobs_code          2013054