Consistent supramolecular assembly arising from a mixture of components ‒ self-sorting and solid solutions of chiral oxygenated trianglimines
Szymkowiak, Joanna; Warżajtis, Beata; Rychlewska, Urszula; Kwit, Marcin; CrystEngComm 20 (2018) 5200–; doi:10.1039/C8CE01044G

data_7231287
_publ_section_title
;
 Consistent supramolecular assembly arising from a mixture of components
 -- self-sorting and solid solutions of chiral oxygenated trianglimines
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5200
_journal_paper_doi               10.1039/C8CE01044G
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration R
_chemical_formula_moiety         '(C42 H48 N6 O3), 0.5(C2 H6 O)'
_chemical_formula_sum            'C43 H51 N6 O3.5'
_chemical_formula_weight         707.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.048(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3723(17)
_cell_length_b                   5.5593(5)
_cell_length_c                   23.8849(14)
_cell_measurement_reflns_used    2733
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.9700
_cell_measurement_theta_min      2.8250
_cell_volume                     4088.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1082
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14477
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         5.162
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       needle
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 1153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1683P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2555
_refine_ls_wR_factor_ref         0.2930
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                4718
_reflns_number_total             7110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01044g2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7231287--7231290.cif.'
_cod_original_formula_sum        'C43 H51 N6 O3.50'
_cod_database_code               7231287
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              21256