Rearrangement of {α-P2W15} to {PW6} moieties during the assembly of transition-metal-linked polyoxometalate clusters.
Martin-Sabi, Mercè; Winter, Ross Stuart; Lydon, Claire; Cameron, Jamie M.; Long, De-Liang; Cronin, Leroy; Chemical communications (Cambridge, England) 52 (2016) 919–921; doi:10.1039/c5cc08486e

data_7118310
_publ_section_title
;
 Rearrangement of {\a-P2W15} to {PW6} moieties during the assembly of
 transition-metal-linked polyoxometalate clusters.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              919
_journal_page_last               921
_journal_paper_doi               10.1039/c5cc08486e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'H137 Li20 Mn9 Na5 O245 P8 W45'
_chemical_formula_weight         13327.32
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-11 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                74.118(5)
_cell_angle_beta                 81.242(4)
_cell_angle_gamma                89.716(4)
_cell_formula_units_Z            2
_cell_length_a                   14.0535(8)
_cell_length_b                   29.6184(16)
_cell_length_c                   31.8218(16)
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.3
_cell_measurement_theta_min      3.05
_cell_volume                     12582.0(12)
_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         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2018
_diffrn_reflns_av_sigmaI/netI    0.1882
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            123054
_diffrn_reflns_theta_full        54.23
_diffrn_reflns_theta_max         54.23
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    41.986
_exptl_absorpt_correction_T_max  0.2845
_exptl_absorpt_correction_T_min  0.0270
_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            pink
_exptl_crystal_density_diffrn    3.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11774
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.51
_refine_diff_density_rms         0.35
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2064
_refine_ls_number_reflns         29908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0886
_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^)+(0.1098P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2476
_reflns_number_gt                11161
_reflns_number_total             29908
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5cc08486e2.cif
_cod_data_source_block           mm19ph75
_cod_depositor_comments
;
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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7118310