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_1554695
_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_moiety         'C38 H36 Cu N4, B F4, 2(C2 Cl2)'
_chemical_formula_sum            'C40 H40 B Cl4 Cu F4 N4'
_chemical_formula_weight         868.92
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-22T13:28:58-00:00
_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                106.9560(10)
_cell_angle_beta                 100.9380(10)
_cell_angle_gamma                91.7170(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7588(7)
_cell_length_b                   13.1415(8)
_cell_length_c                   15.3390(10)
_cell_measurement_reflns_used    4341
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.232
_cell_measurement_theta_min      1.806
_cell_volume                     2028.3(2)
_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 0.978
_diffrn_measured_fraction_theta_max 0.862
_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  0.0105
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12227
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.232
_diffrn_reflns_theta_min         1.806
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.034
_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^)+(0.0463P)^2^+1.3239P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0
_reflns_number_gt                8517
_reflns_number_total             9477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00010k2.cif
_cod_data_source_block           model_complex
_cod_database_code               1554695
_shelxl_version_number           2013-2
_shelx_res_checksum              91490
_shelx_hkl_checksum              51456