Stable hydrogen-bonded organic frameworks for selective fluorescence detection of Al3+ and Fe3+ ions
Xiao, Cheng-Quan; Yi, Wen-Hai; Hu, Jun-Jie; Liu, Sui-Jun; Wen, He-Rui; CrystEngComm 23 (2021) 8334–8342; doi:10.1039/D1CE01182K

data_7243832
_publ_section_title
;
 Stable hydrogen-bonded organic frameworks for selective fluorescence
 detection of Al3+ and Fe3+ ions
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              8334
_journal_page_last               8342
_journal_paper_doi               10.1039/D1CE01182K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C43.59 H33.41 N2.59 O8.41'
_chemical_formula_weight         728.01
_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-2017/1
_audit_update_record
;
2021-06-04 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.215(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1855(2)
_cell_length_b                   9.8257(2)
_cell_length_c                   33.0145(6)
_cell_measurement_reflns_used    24692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.9000
_cell_measurement_theta_min      1.9700
_cell_volume                     3625.76(12)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0449
_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       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            36084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.946
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             1521
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0631P)^2^+2.5209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5763
_reflns_number_total             6381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01182k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7243830--7243833.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243832
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              79323
_shelx_hkl_checksum              6282