[9]aneN<sub>3</sub>-based fluorescent receptors for metal ion sensing, featuring urea and amide functional groups.
Garau, Alessandra; Bencini, Andrea; Blake, Alexander J.; Caltagirone, Claudia; Conti, Luca; Isaia, Francesco; Lippolis, Vito; Montis, Riccardo; Mariani, Palma; Scorciapino, Mariano Andrea; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4949–4960; doi:10.1039/c9dt00288j

data_7049371
_publ_section_title
;
 [9]aneN<sub>3</sub>-based fluorescent receptors for metal ion sensing,
 featuring urea and amide functional groups.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4949
_journal_page_last               4960
_journal_paper_doi               10.1039/c9dt00288j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C35 H48 N9 O5 Zn, C2 H3 O2'
_chemical_formula_sum            'C37 H51 N9 O7 Zn'
_chemical_formula_weight         799.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
 Final editing of SHELXL97 CIF output
;
_audit_update_record
;
2019-01-08 deposited with the CCDC.    2019-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                88.72(3)
_cell_angle_beta                 85.72(3)
_cell_angle_gamma                87.84(3)
_cell_formula_units_Z            2
_cell_length_a                   10.757(4)
_cell_length_b                   11.917(4)
_cell_length_c                   14.635(5)
_cell_measurement_reflns_used    11068
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.9863
_cell_measurement_theta_min      3.2132
_cell_volume                     1869.2(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1592
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'microfocus copper tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19785
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7511
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.058P)^2^+0.151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                5993
_reflns_number_total             7511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00288j2.cif
_cod_data_source_block           znvllb
_cod_depositor_comments
'Adding full bibliography for 7049370--7049372.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7049371