Solid-state assembly of a resorcin[6]arene in twin molecular capsules
Brancatelli, Giovanna; Geremia, Silvano; Gaeta, Carmine; Della Sala, Paolo; Talotta, Carmen; De Rosa, Margherita; Neri, Placido; CrystEngComm 18 (2016) 5045–; doi:10.1039/C6CE00802J

data_7225486
_publ_section_title
;
 Solid-state assembly of a resorcin[6]arene in twin molecular capsules
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5045
_journal_paper_doi               10.1039/C6CE00802J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C66 H90 N6 O18'
_chemical_formula_weight         1255.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1ky5nb
_audit_creation_date             2016-03-06T19:28:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-03-06 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.991(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.0120(10)
_cell_length_b                   7.058(2)
_cell_length_c                   32.6830(10)
_cell_measurement_reflns_used    18107
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.017
_cell_measurement_theta_min      2.455
_cell_measurement_wavelength     0.7
_cell_volume                     6433.4(18)
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_number            18107
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.017
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  1.1519
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         18107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+14.5637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0
_reflns_number_gt                17543
_reflns_number_total             18107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00802j2.cif
_cod_data_source_block           xxabs
_cod_depositor_comments
'Adding full bibliography for 7225486--7225487.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7225486
_shelx_estimated_absorpt_t_min   0.98
_shelx_estimated_absorpt_t_max   0.989
_exptl_absorpt_factor_mur        0.014
_exptl_absorpt_correction_t_ave  0.9306
_exptl_absorpt_rmerge_before     0.1086
_exptl_absorpt_rmerge_after      0.1091
_shelx_res_checksum              33283