Unexpected narcissistic self-sorting at molecular and supramolecular levels in racemic chiral calixsalens
Petryk, Małgorzata; Biniek, Katarzyna; Janiak, Agnieszka; Kwit, Marcin; CrystEngComm 18 (2016) 4996–; doi:10.1039/C6CE00256K

data_7224636
_publ_section_title
;
 Unexpected narcissistic self-sorting at molecular and supramolecular
 levels in racemic chiral calixsalens
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4996
_journal_paper_doi               10.1039/C6CE00256K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C54 H72 N6 O3, C2 H3 N'
_chemical_formula_sum            'C56 H75 N7 O3'
_chemical_formula_weight         894.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-31 deposited with the CCDC.
2016-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.088(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3951(3)
_cell_length_b                   26.2912(4)
_cell_length_c                   27.8638(5)
_cell_measurement_reflns_used    12987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.3000
_cell_measurement_theta_min      2.6910
_cell_volume                     12244.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.636
_diffrn_reflns_theta_min         2.355
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction in SCALE3 ABSPACK.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.970
_exptl_crystal_description       prism
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
4 molecules of DCM have been squeezed
;
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         24826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0664P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16678
_reflns_number_total             24826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00256k2.cif
_cod_data_source_block           3c_squeezed
_cod_depositor_comments
'Adding full bibliography for 7224634--7224636.cif.'
_cod_database_code               7224636
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30810