Three resorcin[4]arene-based lanthanide-coordination polymers with multifunctional photoluminescence sensing properties
Zhang, Hang; Wang, Jia-Chen; Jiang, Wei; Zhao, Si-Si; RSC Advances 9 (2019) 3647–; doi:10.1039/C8RA09777A

data_7232239
_publ_section_title
;
 Three resorcin[4]arene-based lanthanide-coordination polymers with
 multifunctional photoluminescence sensing properties
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              3647
_journal_paper_doi               10.1039/C8RA09777A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C66 H94 Gd2 N O33'
_chemical_formula_sum            'C66 H94 Gd2 N O33'
_chemical_formula_weight         1743.92
_chemical_name_common            Resorcin[4]arene-Gd
_chemical_name_systematic        3
_chemical_properties_physical    Light-sensitive
_space_group_IT_number           2
_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           SHELXL-97
_audit_update_record
;
2017-10-22 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.762(5)
_cell_angle_beta                 92.518(5)
_cell_angle_gamma                98.243(5)
_cell_formula_units_Z            2
_cell_length_a                   11.573(5)
_cell_length_b                   14.796(5)
_cell_length_c                   22.058(5)
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2386
_cell_measurement_theta_min      2.8605
_cell_volume                     3696(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_sigmaI/netI    0.3411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26325
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1778
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.167
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16646
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.2834
_refine_ls_R_factor_gt           0.1594
_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^)+(0.0001P)^2^+115.6673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.3434
_reflns_number_gt                6488
_reflns_number_total             16646
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8ra09777a2.cif
_cod_data_source_block           Compound-3
_cod_database_code               7232239