N-alkylation of organo-imido substituted polyoxometalates: an efficient and stoichiometric approach for the easy post-modification of polyoxometalates.
Khan, Rao Naumaan Nasim; Lv, Chunlin; Zhang, Jin; Hao, Jian; Wei, Yongge; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4568–4575; doi:10.1039/c4dt03637a

data_7033786
_publ_section_title
;
 N-alkylation of organo-imido substituted polyoxometalates: an efficient
 and stoichiometric approach for the easy post-modification of
 polyoxometalates.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4568
_journal_page_last               4575
_journal_paper_doi               10.1039/c4dt03637a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C32 H59 Mo6 N3 O19'
_chemical_formula_weight         1365.46
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-01-05 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                78.78(3)
_cell_angle_beta                 88.20(3)
_cell_angle_gamma                66.84(3)
_cell_formula_units_Z            2
_cell_length_a                   11.309(2)
_cell_length_b                   11.723(2)
_cell_length_c                   18.475(4)
_cell_measurement_reflns_used    6409
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.1259
_cell_measurement_theta_min      2.4172
_cell_volume                     2206.1(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19987
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                6371
_reflns_number_total             8546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03637a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 7033784--7033786.cif.

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan'' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2206.2(8)
_cod_database_code               7033786