Hexa-substituted polyoxometalates made of trivacant Dawson {P2W15} fragments and {Ni6} clusters under hydrothermal conditions.
Liu, Yong-Chao; Fu, Chun-Hua; Zheng, Shou-Tian; Zhao, Jun-Wei; Yang, Guo-Yu; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16676–16679; doi:10.1039/c3dt51786a

data_7023898
_publ_section_title
;
 Hexa-substituted polyoxometalates made of trivacant Dawson {P2W15}
 fragments and {Ni6} clusters under hydrothermal conditions.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16676
_journal_page_last               16679
_journal_paper_doi               10.1039/c3dt51786a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C10 H67 N10 Ni7 O70.5 P2 W15'
_chemical_formula_weight         4686.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 86.547(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.221(7)
_cell_length_b                   18.116(10)
_cell_length_c                   28.841(15)
_cell_measurement_reflns_used    12782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.40
_cell_volume                     7417(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    25.049
_exptl_absorpt_correction_T_max  0.2392
_exptl_absorpt_correction_T_min  0.0819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8388
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.064
_refine_diff_density_min         -3.885
_refine_diff_density_rms         0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         12782
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0985P)^2^+158.7317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                10237
_reflns_number_total             12782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51786a.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C10 H67 N10 Ni7 O70.50 P2 W15'
_cod_database_code               7023898