Rapid single crystal growth <i>via</i> guest displacement from host-guest complexes.
Horvath, Mikayla L.; Jumbelic, Caylee E.; Burynski, Rosemarie A.; Mistrot, M. Brody; Pike, Robert D.; Smith, Brian J.; Arslan, Hasan; Chemical communications (Cambridge, England)  (2023) –; doi:10.1039/d3cc03406b

data_7132136
_publ_section_title
;
 Rapid single crystal growth <i>via</i> guest displacement from host-guest
 complexes.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc03406b
_journal_year                    2023
_chemical_formula_moiety
'C28 H20 N2, C48 H40 N4, 4(C F3 O3 S), 2(C6 H7 N)'
_chemical_formula_sum            'C92 H74 F12 N8 O12 S4'
_chemical_formula_weight         1839.83
_chemical_name_systematic
'9,16,27,34-Tetra-azonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2,4,6,8,11,13,16,18,20,22,24,26,29,31,34,37,39,41,43,45,47,49,51-tetracosaene tetrakis(triflate) (1E,1'E)-1,1'-(anthracene-9,10-diyl)bis(N-phenylmethanimine) bis(aniline)'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.544(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6339(17)
_cell_length_b                   20.236(3)
_cell_length_c                   18.043(3)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.34
_cell_volume                     4146.4(11)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55735
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.089
_diffrn_reflns_theta_min         1.533
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       prism
_exptl_crystal_F_000             1900
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/isopropyl ether'
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0438P)^2^+3.4032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6809
_reflns_number_total             8206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03406b3.cif
_cod_data_source_block           mo_Arslan012_0m_a
_cod_original_cell_volume        4146.4(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7132136
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              7115
_shelx_hkl_checksum              54429