An anthracene-containing crown ether: synthesis, host-guest properties and modulation of solid state luminescence.
Zhu, Weijie; Zhao, Bohan; Fang, Shuai; Zhu, Huangtianzhi; Huang, Feihe; Chemical science 15 (2024) 16300–16306; doi:10.1039/d4sc05077k

data_1572621
_publ_section_title
;
 An anthracene-containing crown ether: synthesis, host-guest properties
 and modulation of solid state luminescence.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              16300
_journal_page_last               16306
_journal_paper_doi               10.1039/d4sc05077k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C44 H48 O10, C10 H2 N4'
_chemical_formula_sum            'C54 H48 N4 O10'
_chemical_formula_weight         912.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.009(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1957(8)
_cell_length_b                   19.8927(13)
_cell_length_c                   9.9873(6)
_cell_measurement_reflns_used    6703
_cell_measurement_temperature    277.00
_cell_measurement_theta_max      49.826
_cell_measurement_theta_min      3.145
_cell_volume                     2430.6(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      277.00
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20306
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.064
_diffrn_reflns_theta_min         3.866
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1841 before and 0.1069 after correction.
The Ratio of minimum to maximum transmission is 0.4177.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1985
_refine_ls_R_factor_gt           0.1237
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.3030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2145
_reflns_number_total             4506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05077k2.cif
_cod_data_source_block           mj22338
_cod_depositor_comments
'Adding full bibliography for 1572620--1572621.cif.'
_cod_database_code               1572621
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim N3 \\sim N4 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27
\\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: N1(0.5) N2(0.5) N3(0.5) N4(0.5) C25(0.5) H25(0.5) C26(0.5)
 C27(0.5) C28(0.5) H28(0.5) C23(0.5) C24(0.5) C29(0.5) C30(0.5) C31(0.5)
 C32(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C14(H14), C15(H15),
 C25(H25), C28(H28)
4.c Fitted hexagon refined as free rotating group:
 C25(C26,C27,C28,C23,C24)
;
_shelx_res_checksum              58418
_olex2_submission_special_instructions 'No special instructions were received'