Synthesis and characterization of low-nuclearity lantern-type porous coordination cages.
Taggart, Garrett A.; Lorzing, Gregory R.; Dworzak, Michael R.; Yap, Glenn P. A.; Bloch, Eric D.; Chemical communications (Cambridge, England) 56 (2020) 8924–8927; doi:10.1039/d0cc03266b

data_7126726
_publ_section_title
;
 Synthesis and characterization of low-nuclearity lantern-type porous
 coordination cages.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8924
_journal_page_last               8927
_journal_paper_doi               10.1039/d0cc03266b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C84 H56 Cr4 O19'
_chemical_formula_weight         1577.28
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-24 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9890(11)
_cell_length_b                   12.9890(11)
_cell_length_c                   23.881(2)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      3.70
_cell_volume                     4029.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.880
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10230
_diffrn_reflns_point_group_measured_fraction_full 0.880
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_diffrn_reflns_theta_max         39.999
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_exptl_absorpt_coefficient_mu    4.893
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.5218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red
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_exptl_crystal_recrystallization_method 'From reaction solution'
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_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.1447
_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          0.4140
_refine_ls_wR_factor_ref         0.4604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                406
_reflns_number_total             571
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           eric393_sq
_cod_depositor_comments
'Adding full bibliography for 7126725--7126728.cif.'
_cod_original_cell_volume        4029.0(8)
_cod_database_code               7126726
_shelx_shelxl_version_number     2018/3
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_shelx_estimated_absorpt_t_max   0.742
_shelx_res_checksum              71749
_shelx_fab_checksum              75570