A M<sub>18</sub>L<sub>6</sub> metal-organic nanocapsule with open windows using mixed macrocycles.
Zhang, Chen; Sikligar, Kanishka; Patil, Rahul S.; Barnes, Charles L.; Baker, Gary A.; Atwood, Jerry L.; Chemical communications (Cambridge, England) 54 (2018) 635–637; doi:10.1039/c7cc09294f

data_7121025
_publ_section_title
;
 A M<sub>18</sub>L<sub>6</sub> metal-organic nanocapsule with open windows
 using mixed macrocycles.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              635
_journal_page_last               637
_journal_paper_doi               10.1039/c7cc09294f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C300 H354 N12 O86 Zn18'
_chemical_formula_sum            'C300 H354 N12 O86 Zn18'
_chemical_formula_weight         6680.59
_chemical_name_common            'P3R1C4, Zn, DMF, H2O'
_chemical_name_systematic
'C-butylpyrogallol[3]resorcin[1]arene, zinc, dimethylformamide, water'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-08 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.492(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.2432(17)
_cell_length_b                   36.6460(18)
_cell_length_c                   21.3526(11)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.19
_cell_measurement_theta_min      2.33
_cell_volume                     18910.2(18)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            124429
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.245
_diffrn_reflns_theta_max         65.245
_diffrn_reflns_theta_min         2.190
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             6932
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         4.803
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         16441
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      2.258
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1407
_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          0.4296
_refine_ls_wR_factor_ref         0.4756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12968
_reflns_number_total             16441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09294f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7121025.cif.'
_cod_database_code               7121025
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.717
_shelx_res_checksum              30513
_shelx_fab_checksum              41367