Triple-Wavelength-Region Luminescence Sensing Based on a Color-Tunable Emitting Lanthanide Metal Organic Framework.
Wang, Xin-Yu; Yao, Xu; Huang, Qiang; Li, Yu-Xin; An, Guang-Hui; Li, Guang-Ming; Analytical chemistry 90 (2018) 6675–6682; doi:10.1021/acs.analchem.8b00494

data_1552960
_publ_section_title
;
 Triple-Wavelength-Region Luminescence Sensing Based on a Color-Tunable
 Emitting Lanthanide Metal Organic Framework.
;
_journal_issue                   11
_journal_name_full               'Analytical chemistry'
_journal_page_first              6675
_journal_page_last               6682
_journal_paper_doi               10.1021/acs.analchem.8b00494
_journal_volume                  90
_journal_year                    2018
_chemical_formula_moiety         'C22 H21 La N2 O9'
_chemical_formula_sum            'C22 H21 La N2 O9'
_chemical_formula_weight         596.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.870(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   28.492(5)
_cell_length_b                   14.539(5)
_cell_length_c                   13.492(5)
_cell_measurement_reflns_used    10350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6390
_cell_measurement_theta_min      3.1540
_cell_volume                     5469(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  MoK\a
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20312
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.160
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+35.7995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4324
_reflns_number_total             4796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1-la_sq.cif
_cod_data_source_block           1-la_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1552960
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.709
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C17
 1.45 with sigma of 0.02
 C16-N1
 1.369 with sigma of 0.02
 C17-C16
 2.442 with sigma of 0.02
 C18-N1
 1.45 with sigma of 0.02
 C21-N2
 1.45 with sigma of 0.02
 N2-C20
 1.45 with sigma of 0.02
 N2-C19
 1.369 with sigma of 0.02
 C18-C16
 2.442 with sigma of 0.04
 C17-C18
 2.511 with sigma of 0.04
 C21-C19
 2.442 with sigma of 0.04
 C19-C20
 2.442 with sigma of 0.04
 C21-C20
 2.511 with sigma of 0.04
3.a Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C19(H19)
;
_shelx_res_checksum              72975
_shelx_hkl_checksum              19848
_shelx_fab_checksum              58588
_olex2_submission_special_instructions 'No special instructions were received'