Recognition and optical sensing of amines by a quartz-bound 7-chloro-4-quinolylazopillar[5]arene monolayer
Pisagatti, Ilenia; Gattuso, Giuseppe; Notti, Anna; Parisi, Melchiorre F.; Brancatelli, Giovanna; Geremia, Silvano; Greco, Francesco; Millesi, Salvatrice; Pappalardo, Andrea; Spitaleri, Luca; Gulino, Antonino; RSC Advances 8 (2018) 33269–; doi:10.1039/C8RA06792A

data_7231585
_publ_section_title
;
 Recognition and optical sensing of amines by a quartz-bound
 7-chloro-4-quinolylazopillar[5]arene monolayer
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              33269
_journal_paper_doi               10.1039/C8RA06792A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C57.65 H55.4 Cl3.8 N3 O13.75'
_chemical_formula_weight         1144.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1nkbdy
_audit_creation_date             2017-03-06T19:29:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.981(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.576(2)
_cell_length_b                   33.2860(10)
_cell_length_c                   14.585(2)
_cell_measurement_reflns_used    11904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      7.677
_cell_volume                     6072.1(13)
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_wavelength     0.8
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39700
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         7.677
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.347(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11904
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1443P)^2^+7.5124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2726
_refine_ls_wR_factor_ref         0.2763
_reflns_Friedel_coverage         0
_reflns_number_gt                10964
_reflns_number_total             11904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra06792a2.cif
_cod_data_source_block           12_me
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C57.65 H55.40 Cl3.80 N3 O13.75'
_cod_database_code               7231585
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              30206