Encapsulation of a {Cu16} cluster containing four [Cu4O4] cubanes within an isopolyoxometalate {W44} cluster
Cronin, Lee; Zhan, Caihong; Busche, Christoph; Long, Deliang; Molina, Pedro I.; Winter, Ross S.; Chem. Commun.  (2017) –; doi:10.1039/C7CC03544F

data_7120241
_publ_section_title
;
 Encapsulation of a {Cu16} cluster containing four [Cu4O4] cubanes within
 an isopolyoxometalate {W44} cluster
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03544F
_journal_year                    2017
_chemical_formula_sum            'C2 H58 Cu2 Na6 O67 W11'
_chemical_formula_weight         3441.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2017-04-30 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       31
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_diffrn_reflns_number            106086
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.425
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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    3.560
_exptl_crystal_density_method    none
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+125.5416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18853
_reflns_number_total             25202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03544f2.cif
_cod_data_source_block           CZ232a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120241
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.112
_shelx_estimated_absorpt_t_max   0.292
_shelx_res_checksum              97811