Synthesis of a chiral metallo-capsule composed of concave molecules and chirogenesis upon fullerene binding.
Yamamura, Masaki; Saito, Tsuyoshi; Hasegawa, Toru; Nishibori, Eiji; Nabeshima, Tatsuya; Chemical communications (Cambridge, England) 57 (2021) 8754–8757; doi:10.1039/d1cc02341a

data_7128733
_publ_section_title
;
 Synthesis of a chiral metallo-capsule composed of concave molecules and
 chirogenesis upon fullerene binding.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8754
_journal_page_last               8757
_journal_paper_doi               10.1039/d1cc02341a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C258 H192 B8 F32 N24 O26 P4 Zn4'
_chemical_formula_weight         5124.18
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
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_cell_length_c                   44.321(8)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      1.1
_cell_volume                     29717(8)
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector                 MARCCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.768
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_device
;
Single w/2-arc goniometer head
;
_diffrn_measurement_device_type
;
Rigaku MARCCD conversion
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Synchrotron
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_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            65226
_diffrn_reflns_theta_full        23.2
_diffrn_reflns_theta_max         23.2
_diffrn_reflns_theta_min         1.1
_diffrn_source                   Synchrotron
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_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             10496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
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_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0105(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.474
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.1393
_refine_ls_shift/su_max          0.001
_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          0.3866
_refine_ls_wR_factor_ref         0.4107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5361
_reflns_number_total             7540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02341a2.cif
_cod_data_source_block           shelx_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128733.cif.
;
_cod_original_cell_volume        29717(7)
_cod_database_code               7128733
_shelxl_version_number           2014/6
_shelx_res_checksum              35707
_shelx_hkl_checksum              79482