Pristine organo-imido polyoxometalates as an anode for lithium ion batteries
Nasim Khan, Rao Naumaan; Mahmood, Nasir; Lv, Chunlin; Sima, Guohui; Zhang, Jin; Hao, Jian; Hou, Yanglong; Wei, Yongge; RSC Advances 4 (2014) 7374–; doi:10.1039/c3ra46645k

data_7239434
_publ_section_title
;
 Pristine organo-imido polyoxometalates as an anode for lithium ion
 batteries
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              7374
_journal_paper_doi               10.1039/c3ra46645k
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C41 H82 Mo6 N4 O19 S'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                72.332(10)
_cell_angle_beta                 72.079(13)
_cell_angle_gamma                78.863(8)
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_cell_length_a                   12.6748(17)
_cell_length_b                   12.7588(8)
_cell_length_c                   19.564(3)
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.2770
_cell_measurement_theta_min      3.1700
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27954
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.8739
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         11197
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0124P)^2^+17.3556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                8914
_reflns_number_total             11197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra46645k.txt
_cod_data_source_block           SCN
_cod_original_cell_volume        2850.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239434