Packing arrangements of copper-seamed C-alkylpyrogallol[4]arene nanocapsules with varying chain lengths
Kumari, Harshita; Mossine, Andrew V.; Schuster, Nathaniel J.; Barnes, Charles L.; Deakyne, Carol A.; Atwood, Jerry L.; CrystEngComm 16 (2014) 3718–; doi:10.1039/c3ce42412j

data_7214356
_publ_section_title
;
 Packing arrangements of copper-seamed C-alkylpyrogallol[4]arene
 nanocapsules with varying chain lengths
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3718
_journal_paper_doi               10.1039/c3ce42412j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C384 H432 O72 Cu24, 14(C3 H6 O), 10(C H4 O)'
_chemical_formula_sum            'C436 H556 Cu24 O96'
_chemical_formula_weight         8857.73
_space_group_crystal_system      triclinic
_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_method           SHELXL-2013
_cell_angle_alpha                65.687(2)
_cell_angle_beta                 82.024(2)
_cell_angle_gamma                74.965(2)
_cell_formula_units_Z            1
_cell_length_a                   22.0457(7)
_cell_length_b                   22.4594(7)
_cell_length_c                   23.5621(8)
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.9
_cell_measurement_theta_min      4.7
_cell_volume                     10261.0(6)
_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 0.844
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            111222
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_min         4.454
_diffrn_source                   'Incoatec microfocus tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.69
_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            Red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.920
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2064
_refine_ls_number_reflns         31348
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1633P)^2^+76.8364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25697
_reflns_number_total             31348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce42412j1.cif
_cod_data_source_block           PgC7Cu
_cod_database_code               7214356
_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2013-4
_shelx_res_checksum              21719