Organic functionalization of polyoxometalate in aqueous solution: self-assembly of a new building block of {VMo6O25} with triethanolamine.
Gao, Qiao; Li, Fengyan; Wang, Yuchao; Xu, Lin; Bai, Jie; Wang, Ya; Dalton transactions (Cambridge, England : 2003) 43 (2014) 941–944; doi:10.1039/c3dt52882k

data_7028544
_publ_section_title
;
 Organic functionalization of polyoxometalate in aqueous solution:
 self-assembly of a new building block of {VMo6O25} with triethanolamine.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              941
_journal_page_last               944
_journal_paper_doi               10.1039/c3dt52882k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C36 H118 Cu2 Mo12 N8 O72 V2'
_chemical_formula_weight         3195.62
_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
;
2013-10-31 # Formatted by publCIF
;
_cell_angle_alpha                96.7230(10)
_cell_angle_beta                 99.3460(10)
_cell_angle_gamma                117.1240(10)
_cell_formula_units_Z            1
_cell_length_a                   13.6392(12)
_cell_length_b                   13.8543(12)
_cell_length_c                   14.535(2)
_cell_measurement_reflns_used    3293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.23
_cell_volume                     2354.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi'
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13267
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     787
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+3.5250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                6590
_reflns_number_total             9406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52882k.txt
_cod_data_source_block           x
_cod_original_cell_volume        2354.3(5)
_cod_database_code               7028544