Selective recognition of fluoride anion in water by a copper(ii) center embedded in a hydrophobic cavity
Brugnara, Andrea; Topić, Filip; Rissanen, Kari; Lande, Aurélien de la; Colasson, Benoit; Reinaud, Olivia; Chemical Science 5 (2014) 3897–; doi:10.1039/C4SC01457J

data_1517529
_publ_section_title
;
 Selective recognition of fluoride anion in water by a copper(ii) center
 embedded in a hydrophobic cavity
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3897
_journal_paper_doi               10.1039/C4SC01457J
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C90 H108 Cu F N4 O6, Cl O4, 1.81(C H Cl3)'
_chemical_formula_sum            'C91.81 H109.81 Cl6.44 Cu F N4 O10'
_chemical_formula_weight         1740.14
_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_method           SHELXL-2013
_cell_angle_alpha                67.271(5)
_cell_angle_beta                 79.167(4)
_cell_angle_gamma                84.672(4)
_cell_formula_units_Z            6
_cell_length_a                   17.7109(7)
_cell_length_b                   28.5979(15)
_cell_length_c                   31.0744(19)
_cell_measurement_reflns_used    7579
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      47.1800
_cell_measurement_theta_min      3.2850
_cell_volume                     14254.5(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.1329
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52272
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        50.435
_diffrn_reflns_theta_max         50.435
_diffrn_reflns_theta_min         2.938
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5496
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3049
_refine_ls_number_reflns         29425
_refine_ls_number_restraints     6629
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.2215
_refine_ls_R_factor_gt           0.1384
_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          0.3579
_refine_ls_wR_factor_ref         0.4234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14338
_reflns_number_total             29425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             1516681
_cod_data_source_file            c4sc01457j2.cif
_cod_data_source_block           '[CuII(F)1](ClO4)'
_cod_database_code               1517529
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.914