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_7118309
_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            'H120 Li12 Mn6 Na11 O198 P5 W36'
_chemical_formula_weight         10728.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-11 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                87.466(2)
_cell_angle_beta                 88.627(2)
_cell_angle_gamma                86.131(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0471(2)
_cell_length_b                   21.9582(4)
_cell_length_c                   30.7558(4)
_cell_measurement_reflns_used    35546
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.95
_cell_volume                     9453.6(3)
_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)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4383
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            144711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.956
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.374
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   analytical
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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    3.769
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             9500
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.58
_refine_diff_density_min         -3.00
_refine_diff_density_rms         0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2126
_refine_ls_number_reflns         35819
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18801
_reflns_number_total             35819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc08486e2.cif
_cod_data_source_block           CL3-81-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct method' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               7118309
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.042
_shelx_estimated_absorpt_t_max   0.468
_shelx_res_checksum              10649
_shelx_hkl_checksum              54016