Organic-soluble lacunary {M(2)(P(2)W(15))(2)} polyoxometalate sandwiches showing a previously unseen αββα isomerism.
Gabb, David; Pradeep, Chullikkattil P.; Miras, Haralampos N.; Mitchell, Scott G.; Long, De-Liang; Cronin, Leroy; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10000–10005; doi:10.1039/c2dt30616f

data_7019808
_publ_section_title
;
 Organic-soluble lacunary {M(2)(P(2)W(15))(2)} polyoxometalate sandwiches
 showing a previously unseen \a\b\b\a isomerism.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10000
_journal_page_last               10005
_journal_paper_doi               10.1039/c2dt30616f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C146 H338 N10 Ni2 O112 P4 W30'
_chemical_formula_weight         9783.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.190(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.2790(9)
_cell_length_b                   21.0927(7)
_cell_length_c                   31.0661(11)
_cell_measurement_reflns_used    14964
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      2.90
_cell_volume                     29436.6(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4383
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w & \p 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  0.1196
_diffrn_reflns_av_sigmaI/netI    0.1507
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            87247
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    11.883
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.1033
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
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            green
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.00
_refine_diff_density_min         -2.08
_refine_diff_density_rms         0.29
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         17953
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0783
_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^)+(0.1164P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                6958
_reflns_number_total             17953
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30616f.txt
_cod_data_source_block           pc819ni
_cod_original_cell_volume        29436.6(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019808