One-Pot versus Sequential Reactions in the Self-Assembly of Gigantic Nanoscale Polyoxotungstates
Jing Gao; Jun Yan; Sebastian Beeg; De-Liang Long; Leroy Cronin; Journal of the American Chemical Society 135 (2013) 1796–1805; doi:10.1021/ja309237x

data_4119254
_publ_section_title
;
 One-Pot versus Sequential Reactions in the Self-Assembly of Gigantic
 Nanoscale Polyoxotungstates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1796
_journal_page_last               1805
_journal_paper_doi               10.1021/ja309237x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'34(K +),20(C2 H8 N +),(H34 Mn2 Se8 W118 O416 54-),202(H2 O)'
_chemical_formula_sum            'C40 H600 K34 Mn2 N20 O620 Se8 W118'
_chemical_formula_weight         35050.66
_chemical_name_systematic
;
 ?
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_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_measurement_reflns_used    37462
_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\w & \p scans'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1479
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_diffrn_reflns_limit_h_min       -30
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_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_theta_full        22.03
_diffrn_reflns_theta_max         22.03
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    23.004
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.081
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.814
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             31280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.86
_refine_diff_density_min         -2.79
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_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     4580
_refine_ls_number_reflns         74483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0569P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                31947
_reflns_number_total             74483
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja309237x_si_002_05.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_cell_volume        30522.8(9)
_cod_database_code               4119254