Differences in solubilities, crystal structures, NMR spectra and fluorescence emissions induced by potassium cation/benzo-21-crown-7 molecular recognition
Ouyang, Yunyun; Zhang, Yi; Luo, Zheng; Li, Xing; Duan, Abing; Dong, Shengyi; New Journal of Chemistry 43 (2019) 14299–; doi:10.1039/C9NJ03208H

data_7058749
_publ_section_title
;
 Differences in solubilities, crystal structures, NMR spectra and
 fluorescence emissions induced by potassium cation/benzo-21-crown-7
 molecular recognition
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14299
_journal_paper_doi               10.1039/C9NJ03208H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C21 H20 O10'
_chemical_formula_sum            'C21 H20 O10'
_chemical_formula_weight         432.37
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-14 deposited with the CCDC.    2019-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.133(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.411(4)
_cell_length_b                   4.6612(13)
_cell_length_c                   29.404(8)
_cell_measurement_reflns_used    2075
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.49
_cell_volume                     2111.8(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13385
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.441
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.555
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3718
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.555
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1515
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4194
_refine_ls_wR_factor_ref         0.4487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2160
_reflns_number_total             3718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03208h2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7058749--7058750.cif.'
_cod_original_cell_volume        2111.9(10)
_cod_database_code               7058749
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.957
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 O1, C00L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O00P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00Q, C00T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00R, C00S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O00P, C00K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00E(H00C,H00D), C00G(H00E,H00G), C00M(H00H,H00J), C00T(H00K,
 H00L)
3.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00F(H00F), C00I(H00I), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V)
;
_shelx_res_checksum              43706
_olex2_submission_special_instructions 'No special instructions were received'