Imposing control on self-assembly: rational design and synthesis of a mixed-metal, mixed-ligand coordination cage containing four types of component
Metherell, Alexander J.; Ward, Michael D.; Chem. Sci. 7 (2016) 910–; doi:10.1039/C5SC03526K

data_1540023
_publ_section_title
;
 Imposing control on self-assembly: rational design and synthesis of a
 mixed-metal, mixed-ligand coordination cage containing four types of
 component
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              910
_journal_paper_doi               10.1039/C5SC03526K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C625 H509 B25 Cd12 F142 N145 O3 P7 Ru4'
_chemical_formula_weight         15036.86
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Efflorescent
_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_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-17 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                81.113(4)
_cell_angle_beta                 76.270(4)
_cell_angle_gamma                68.114(4)
_cell_formula_units_Z            2
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_cell_length_b                   31.449(2)
_cell_length_c                   54.722(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.33
_cell_measurement_theta_min      2.71
_cell_volume                     47215(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1503
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_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
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_diffrn_reflns_limit_l_max       54
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_diffrn_reflns_number            286355
_diffrn_reflns_point_group_measured_fraction_full 0.961
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_diffrn_reflns_theta_full        50.000
_diffrn_reflns_theta_max         50.000
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_correction_T_min  0.3832
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       block
_exptl_crystal_F_000             15116
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeNO2, (iPr)2O'
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.210
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_refine_diff_density_max         2.812
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         93244
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_refine_ls_R_factor_all          0.2488
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_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3963
_refine_ls_wR_factor_ref         0.4363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43224
_reflns_number_total             93244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03526k2.cif
_cod_data_source_block           p-1redo_sq_d
_cod_depositor_comments          'Adding full bibliography for 1540023.cif.'
_cod_database_code               1540023
_shelx_estimated_absorpt_t_min   0.324
_shelx_estimated_absorpt_t_max   0.551
_shelxl_version_number           2013-4
_shelx_res_checksum              44498
_shelx_hkl_checksum              20996