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_7224634
_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         'C42 H45 Br3 N6 O3, C H2 Cl2'
_chemical_formula_sum            'C43 H47 Br3 Cl2 N6 O3'
_chemical_formula_weight         1006.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 124.645(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.614(2)
_cell_length_b                   14.2436(4)
_cell_length_c                   24.5030(10)
_cell_measurement_reflns_used    7170
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.86
_cell_volume                     9077.3(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52081
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.860
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Empirical absorption correction in SCALE3 ABSPACK.
CrysAlisPro, Agilent Technologies, v.1.171.36.28
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       needle
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+18.4788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5899
_reflns_number_total             7995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00256k2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7224634--7224636.cif.'
_cod_original_cell_volume        9077.3(10)
_cod_database_code               7224634
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64471