Tunable enforced cavities inside self-assembled capsules
Maehara, Takeshi; Sekiya, Ryo; Harada, Kentaro; Haino, Takeharu; Organic Chemistry Frontiers 6 (2019) 1561–; doi:10.1039/C9QO00010K

data_1554694
_publ_section_title
;
 Tunable enforced cavities inside self-assembled capsules
;
_journal_issue                   10
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1561
_journal_paper_doi               10.1039/C9QO00010K
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C260 H202 Cu4 N16 O23'
_chemical_formula_weight         4172.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-22T13:37:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-12-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.834(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.372(11)
_cell_length_b                   43.842(12)
_cell_length_c                   41.771(12)
_cell_measurement_reflns_used    4341
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.063
_cell_measurement_theta_min      1.609
_cell_volume                     68778(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.590
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2989
_diffrn_reflns_av_unetI/netI     0.3277
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            445745
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         21.063
_diffrn_reflns_theta_min         1.609
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.806
_exptl_crystal_description       block
_exptl_crystal_F_000             17392
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1553
_refine_ls_number_reflns         73466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.4241
_refine_ls_R_factor_gt           0.2119
_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          0.4543
_refine_ls_wR_factor_ref         0.5367
_reflns_number_gt                15324
_reflns_number_total             73466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00010k2.cif
_cod_data_source_block           coordination_capsule
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C520 H404 B0 Cu8 F0 N32 O46'
_cod_original_formula_weight         8345.17
_cod_original_formula_units_Z            4
_cod_original_cell_volume        68778(34)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1554694
_shelxl_version_number           2013-2
_shelx_res_checksum              77424
_shelx_hkl_checksum              14072