A stable Ln(iii)-functionalized Cd(ii)-based metal–organic framework: tunable white-light emission and fluorescent probe for monitoring bilirubin
Wang, Xiao-Qing; Ma, Xuehui; Feng, Doudou; Wu, Dan; Yang, Jie; RSC Advances 11 (2021) 36913–36919; doi:10.1039/D1RA06592K

data_7243932
_publ_section_title
;
 A stable Ln(iii)-functionalized Cd(ii)-based metal--organic framework:
 tunable white-light emission and fluorescent probe for monitoring
 bilirubin
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              36913
_journal_page_last               36919
_journal_paper_doi               10.1039/D1RA06592K
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C118 H84 Cd8 N4 O50, C13 H22 Cd N2 O4'
_chemical_formula_sum            'C131 H106 Cd9 N6 O54'
_chemical_formula_weight         3639.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-15 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9850(12)
_cell_length_b                   25.773(2)
_cell_length_c                   25.773(2)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      19.664
_cell_measurement_theta_min      2.290
_cell_volume                     9289.5(13)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43686
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.235
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.8956
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             3596
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.547
_refine_diff_density_min         -3.480
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8367
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1003
_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^)+(0.1831P)^2^+11.5270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2973
_refine_ls_wR_factor_ref         0.3231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4665
_reflns_number_total             8367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra06592k2.cif
_cod_data_source_block           181121g_sq
_cod_original_cell_volume        9289.5(14)
_cod_database_code               7243932
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.660
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N1-C24 = C24-C25 = C25-C26 = N2-C32 = C32-C31 = C31-C30
 1.39 with sigma of 0.01
 N1-C25 = C24-C26 = N2-C31 = C32-C30
 2.37 with sigma of 0.01
 C26-C27 = C30-C29
 1.5 with sigma of 0.01
 C27-C29 = C26-C28 = C28-C30
 2.53 with sigma of 0.02
 C27-C28 = C28-C29
 1.53 with sigma of 0.01
 C38-C35
 1.4 with sigma of 0.02
 C39-C38
 1.5 with sigma of 0.02
 C17-C23
 1.4 with sigma of 0.02
3. Restrained planarity
 N1, C24, C25, C26, C27
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cd2) = Uanis(O11)
5. Rigid body (RIGU) restrains
 Cd4, O15, O14, N3, C33, C34, C37, C35, C36, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, N2, C24, C25, C26, C32, C31, C30, C27, C28, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H27A(0.5) H27B(0.5) H28A(0.5) H28B(0.5)
 H29A(0.5) H29B(0.5) Cd4(0.25) O15(0.5) H15A(0.5) H15B(0.5) O14(0.5) H14A(0.5)
 H14B(0.5) N3(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C37(0.5) H37(0.5)
 C35(0.5) C36(0.5) H36(0.5) C38(0.5) H38A(0.5) H38B(0.5) C39(0.25) H39A(0.25)
 H39B(0.25)
7.a Riding coordinates:
 O12(H12A,H12B), O13(H13A,H13B), O11(H11A,H11B), O15(H15A,H15B), O14(H14A,H14B)
7.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C38(H38A,H38B), C39(H39A,H39B)
7.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C18(H18), C25(H25), C20(H20), C32(H32), C14(H14), C31(H31), C5(H5),
 C21(H21), C6(H6), C12(H12), C3(H3), C10(H10), C33(H33), C34(H34), C37(H37),
 C36(H36)
;
_shelx_res_checksum              40948
_shelx_fab_checksum              42693
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'