Size-selective encapsulation of C60 and C60-derivatives within an adaptable naphthalene-based tetragonal prismatic supramolecular nanocapsule
García-Simón, Cristina; Monferrer, Alba; Garcia-Borràs, Marc; Imaz, Inhar; Maspoch, Daniel; Costas, Miquel; Ribas, Xavi; Chemical Communications  (2018) –; doi:10.1039/C8CC07886F

data_7122720
_publ_section_title
;
 Size-selective encapsulation of C60 and C60-derivatives within an
 adaptable naphthalene-based tetragonal prismatic supramolecular
 nanocapsule
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC07886F
_journal_year                    2018
_chemical_formula_moiety         'C248 H264 N32 O16 Pd8 Zn2'
_chemical_formula_sum            'C248 H264 N32 O16 Pd8 Zn2'
_chemical_formula_weight         4930.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2bc 2'
_space_group_name_H-M_alt        'P m c b'
_symmetry_space_group_name_Hall  '-P 2bc 2'
_symmetry_space_group_name_H-M   'P m c b'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-07-10 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.400(6)
_cell_length_b                   27.470(6)
_cell_length_c                   27.690(6)
_cell_measurement_reflns_used    4852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     20081(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'M2DM bruker'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Diamond, (brandenburg, 1996)'
_computing_publication_material  'Platon, (Spek,2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2011 (POlidori 2011)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.700
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.69873
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.700
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49214
_diffrn_reflns_point_group_measured_fraction_full 0.700
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.623
_diffrn_reflns_theta_min         0.771
_diffrn_source                   'synchrotron radiation'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.815
_exptl_crystal_description       square
_exptl_crystal_F_000             6765
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         13031
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.525
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1135
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_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          0.3016
_refine_ls_wR_factor_ref         0.3367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4241
_reflns_number_total             13031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07886f3.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7122720
_shelxl_version_number           2013-2
_shelx_res_checksum              21901