Stepwise assembly of mixed-metal coordination cages containing both kinetically inert and kinetically labile metal ions: introduction of metal-centred redox and photophysical activity at specific sites.
Wragg, Ashley B.; Metherell, Alexander J.; Cullen, William; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17939–17949; doi:10.1039/c5dt02957k

data_7036586
_publ_section_title
;
 Stepwise assembly of mixed-metal coordination cages containing both
 kinetically inert and kinetically labile metal ions: introduction of
 metal-centred redox and photophysical activity at specific sites.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17939
_journal_page_last               17949
_journal_paper_doi               10.1039/c5dt02957k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C336 H266 Cd4 Cl16 N72 O65 Os4'
_chemical_formula_weight         8129.79
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-17 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
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_cell_length_c                   54.10(2)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_laue_measured_fraction_full 0.999
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_diffrn_reflns_number            215867
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_description       Prism
_exptl_crystal_F_000             12222
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         5.987
_refine_diff_density_min         -1.030
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1527
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4270
_refine_ls_wR_factor_ref         0.4451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16327
_reflns_number_total             19846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02957k1.cif
_cod_data_source_block           Os4Cd4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036586--7036588.cif.
;
_cod_original_cell_volume        39367(28)
_cod_database_code               7036586
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.928
_shelxl_version_number           2013-4
_shelx_res_checksum              90535