Luminescent Lanthanide-Organic Polyrotaxane Framework as a Turn-Off Sensor for nitrobenzene and Fe3+
Cao, Xiao-Man; Wei, Na; Liu, Lin; Li, Li; Han, Zheng-Bo; RSC Adv.  (2016) –; doi:10.1039/C5RA25872C

data_7224095
_publ_section_title
;
 Luminescent Lanthanide-Organic Polyrotaxane Framework as a Turn-Off
 Sensor for nitrobenzene and Fe3+
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA25872C
_journal_year                    2016
_chemical_formula_sum            'C37 H34 Er N O8'
_chemical_formula_weight         787.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-01 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.229(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8349(5)
_cell_length_b                   15.8724(8)
_cell_length_c                   19.5158(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3353.7(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15844
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         3.041
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.745
_exptl_crystal_size_mid          0.616
_exptl_crystal_size_min          0.103
_refine_diff_density_max         2.157
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0788P)^2^+3.7254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3834
_reflns_number_total             6053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra25872c2.cif
_cod_data_source_block           3
_cod_database_code               7224095
_audit_block_doi                 10.5517/cc1jq9cx
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.252
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              90524