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_7225487
_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            'C57.5 H64 O15'
_chemical_formula_weight         995.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_block_doi                 10.5517/ccdc.csd.cc1ky5rf
_audit_creation_date             2016-03-14T20:22:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                70.96(2)
_cell_angle_beta                 87.150(10)
_cell_angle_gamma                71.42(2)
_cell_formula_units_Z            2
_cell_length_a                   11.910(10)
_cell_length_b                   14.880(10)
_cell_length_c                   16.830(10)
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.263
_cell_measurement_wavelength     0.7
_cell_volume                     2668(3)
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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 0.94
_diffrn_measured_fraction_theta_max 0.939
_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     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.94
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_number            9245
_diffrn_reflns_point_group_measured_fraction_full 0.94
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.263
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       1.17(4)
_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   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9245
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1836P)^2^+2.5608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.268
_refine_ls_wR_factor_ref         0.2738
_reflns_Friedel_coverage         0
_reflns_number_gt                8523
_reflns_number_total             9245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00802j2.cif
_cod_data_source_block           redeposited
_cod_depositor_comments
'Adding full bibliography for 7225486--7225487.cif.'
_cod_original_formula_sum        'C57.50 H64 O15'
_cod_database_code               7225487
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              32139
_shelx_fab_checksum              13062