Luminescent sensing profiles based on anion-responsive lanthanide(iii) quinolinecarboxylate materials: solid-state structures, photophysical properties, and anionic species recognition
Wentao Xu; Youfu Zhou; Decai Huang; Mingyi Su; Kun Wang; Ming Xiang; Maochun Hong; Journal of Materials Chemistry C 3 (2015) 2003–2015; doi:10.1039/C4TC02369B

data_7234113
_publ_section_title
;
 Luminescent sensing profiles based on anion-responsive lanthanide(iii)
 quinolinecarboxylate materials: solid-state structures, photophysical
 properties, and anionic species recognition
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2003
_journal_page_last               2015
_journal_paper_doi               10.1039/C4TC02369B
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C54 H48 N3 O9 Pr'
_chemical_formula_sum            'C54 H48 N3 O9 Pr'
_chemical_formula_weight         1023.86
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.856(3)
_cell_angle_beta                 73.942(3)
_cell_angle_gamma                83.926(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9877(3)
_cell_length_b                   12.8636(5)
_cell_length_c                   15.9294(6)
_cell_measurement_reflns_used    10459
_cell_measurement_temperature    100.00(18)
_cell_measurement_theta_max      73.1510
_cell_measurement_theta_min      4.1110
_cell_volume                     2346.46(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(18)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17772
_diffrn_reflns_theta_full        73.61
_diffrn_reflns_theta_max         73.61
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    8.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         9160
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0489P)^2^+2.7257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                8566
_reflns_number_total             9160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234113