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_7224635
_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         'C45 H54 N6 O3, C2 H3 N'
_chemical_formula_sum            'C47 H57 N7 O3'
_chemical_formula_weight         767.99
_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                 100.6650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1389(2)
_cell_length_b                   20.7594(2)
_cell_length_c                   32.7591(4)
_cell_measurement_reflns_used    16411
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      72.2030
_cell_measurement_theta_min      2.5180
_cell_volume                     9449.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.533
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34405
_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            yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       plate
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
one DCM molecule and two MeCN molecules have been aqueezed
;
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         16672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0921P)^2^+2.6451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13552
_reflns_number_total             16672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00256k2.cif
_cod_data_source_block           3b_squeezed
_cod_depositor_comments
'Adding full bibliography for 7224634--7224636.cif.'
_cod_database_code               7224635
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              35888