Amphiphile-like self assembly of metal organic polyhedra having both polar and non-polar groups.
Lal, Garima; Lee, Shiron J.; Spasyuk, Denis M.; Shimizu, George K. H.; Chemical communications (Cambridge, England) 54 (2018) 1722–1725; doi:10.1039/c7cc09413b

data_7121009
_publ_section_title
;
 Amphiphile-like self assembly of metal organic polyhedra having both
 polar and non-polar groups.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1722
_journal_page_last               1725
_journal_paper_doi               10.1039/c7cc09413b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '2(C218.21 Cu24 O142.50), 3.03(C8), 3(O) '
_chemical_formula_sum            'C76.96 H55.54 Cu8 O49'
_chemical_formula_weight         2272.58
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/5
_audit_update_record
;
2017-10-30 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_measurement_theta_max      24.987
_cell_measurement_theta_min      1.269
_cell_volume                     42046(8)
_computing_cell_refinement       'MOSFLM (Leslie, 2011)'
_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_data_reduction        'MOSFLM (Leslie, 2011)'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
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_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
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_diffrn_measurement_device_type  'Rayonix MX300HE CCD area detector'
_diffrn_measurement_method       '\k and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68881
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_av_unetI/netI     0.1219
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_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27081
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         1.269
_diffrn_source                   synchrotron
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_exptl_absorpt_correction_T_max  0.4937
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Aimless (Evans, Murshudov, 2013)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13696
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.1
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2599
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                12464
_reflns_number_total             27081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09413b2.cif
_cod_data_source_block           sb
_cod_depositor_comments          'Adding full bibliography for 7121009.cif.'
_cod_original_cell_volume        42046(15)
_cod_database_code               7121009
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_shelx_res_checksum              94523
_shelx_fab_checksum              76345