A copillar[5]arene-based fluorescence “on–off–on” sensor is applied in sequential recognition of an iron cation and a fluoride anion
Chen, Jin-Fa; Cheng, Xiao-Bin; Li, Hui; Lin, Qi; Yao, Hong; Zhang, You-Ming; Wei, Tai-Bao; New J. Chem. 41 (2017) 2148–; doi:10.1039/C6NJ03380F

data_7055988
_publ_section_title
;
 A copillar[5]arene-based fluorescence &#x201C;on--off--on&#x201D; sensor
 is applied in sequential recognition of an iron cation and a fluoride
 anion
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              2148
_journal_paper_doi               10.1039/C6NJ03380F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C51 H60 Br2 O10'
_chemical_formula_sum            'C51 H60 Br2 O10'
_chemical_formula_weight         992.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-12-18 deposited with the CCDC.
2017-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                82.412(7)
_cell_angle_beta                 76.788(7)
_cell_angle_gamma                60.595(9)
_cell_formula_units_Z            2
_cell_length_a                   11.8851(10)
_cell_length_b                   12.1025(10)
_cell_length_c                   21.0450(13)
_cell_measurement_reflns_used    3121
_cell_measurement_temperature    294.44(10)
_cell_measurement_theta_max      24.7370
_cell_measurement_theta_min      3.6290
_cell_volume                     2566.6(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.44(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega    0.00   90.30   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -90.0000 86

  2 omega   -1.00   91.40   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000 -180.0000 88

  3 omega  -16.00   24.95   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000  -30.0000 39

  4 omega   35.00  102.20   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000   60.0000 64

  5 omega  -48.00   46.50   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000   30.0000 90

  6 omega  -50.00   -9.05   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -77.0000  150.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0473222000
_diffrn_orient_matrix_UB_12      -0.0364325000
_diffrn_orient_matrix_UB_13      0.0199752000
_diffrn_orient_matrix_UB_21      0.0243382000
_diffrn_orient_matrix_UB_22      0.0442008000
_diffrn_orient_matrix_UB_23      -0.0067193000
_diffrn_orient_matrix_UB_31      -0.0451254000
_diffrn_orient_matrix_UB_32      0.0353170000
_diffrn_orient_matrix_UB_33      0.0274782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19948
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1277P)^2^+9.8014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2945
_refine_ls_wR_factor_ref         0.3222
_reflns_number_gt                5652
_reflns_number_total             10059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03380f2.cif
_cod_data_source_block           shida_0720
_cod_depositor_comments          'Adding full bibliography for 7055988.cif.'
_cod_original_cell_volume        2566.6(3)
_cod_database_code               7055988
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B),
 C35(H35A,H35B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26), C30(H30),
 C33(H33), C44(H44)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C)
;
_olex2_date_sample_data_collection 2016-07-27
_olex2_submission_special_instructions 'No special instructions were received'