[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_7049370
_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         'C33 H45 Cl2 Cu N9 O3, 0.5(H2 O)'
_chemical_formula_sum            'C33 H46 Cl2 Cu N9 O3.5'
_chemical_formula_weight         759.23
_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           'enCIFer 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                73.311(4)
_cell_angle_beta                 76.050(3)
_cell_angle_gamma                88.129(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2504(4)
_cell_length_b                   12.2470(5)
_cell_length_c                   15.0718(6)
_cell_measurement_reflns_used    8188
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.93
_cell_measurement_theta_min      3.77
_cell_volume                     1757.55(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_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            16826
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.10
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.053P)^2^+1.08P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                5820
_reflns_number_total             6826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00288j2.cif
_cod_data_source_block           cuvlla
_cod_depositor_comments
'Adding full bibliography for 7049370--7049372.cif.'
_cod_original_cell_volume        1757.55(12)
_cod_original_formula_sum        'C33 H46 Cl2 Cu N9 O3.50'
_cod_database_code               7049370