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_7019809
_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            'C132 H303 Fe2 N10 Na O112 P4 W30'
_chemical_formula_weight         9596.91
_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                 114.472(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.3357(16)
_cell_length_b                   17.9304(6)
_cell_length_c                   38.5281(11)
_cell_measurement_reflns_used    23666
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      55.9
_cell_measurement_theta_min      3.13
_cell_volume                     29762.9(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            66530
_diffrn_reflns_theta_full        56.39
_diffrn_reflns_theta_max         56.39
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    22.303
_exptl_absorpt_correction_T_max  0.0754
_exptl_absorpt_correction_T_min  0.0651
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
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            brown
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17616
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.10
_refine_diff_density_min         -1.05
_refine_diff_density_rms         0.23
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         19143
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1065
_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^)+(0.1721P)^2^+110.1221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3115
_refine_ls_wR_factor_ref         0.3387
_reflns_number_gt                11082
_reflns_number_total             19143
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30616f.txt
_cod_data_source_block           pc786-fe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019809