A series of isostructural lanthanide metal-organic frameworks: effective fluorescence sensing for Fe3+, 2,4-DNP and 4-NP
Hu, Qianlan; Xu, Tong; Gu, Jiaming; Zhang, Lirong; Liu, Yunling; CrystEngComm  (2022) –; doi:10.1039/D2CE00106C

data_7244567
_publ_section_title
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 A series of isostructural lanthanide metal-organic frameworks: effective
 fluorescence sensing for Fe3+, 2,4-DNP and 4-NP
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00106C
_journal_year                    2022
_chemical_formula_moiety         'C43 H42 N9 O16 Y2'
_chemical_formula_sum            'C43 H42 N9 O16 Y2'
_chemical_formula_weight         1118.67
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.735(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.809(4)
_cell_length_b                   10.8964(9)
_cell_length_c                   25.255(2)
_cell_measurement_reflns_used    4927
_cell_measurement_temperature    297.8
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.39
_cell_volume                     11287.9(16)
_computing_cell_refinement       a
_computing_data_reduction        a
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51731
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8953.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10254
_refine_ls_number_restraints     779
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+20.1464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5936
_reflns_number_total             10254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00106c2.cif
_cod_data_source_block           aaa_sq
_cod_original_cell_volume        11287.9(17)
_cod_database_code               7244567
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.631
_shelx_estimated_absorpt_t_min   0.599
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3
 1.31 with sigma of 0.01
 N1-C3
 1.39 with sigma of 0.01
 C1-N2
 1.34 with sigma of 0.01
 C2-C1
 1.38 with sigma of 0.01
 N2-N1
 1.39 with sigma of 0.01
 C39-C37
 2.1 with sigma of 0.01
 C38-C39
 2.1 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim N8: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C1 \\sim C2 \\sim C3 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
N7 \\sim C35 \\sim C36 \\sim C34: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C16(H16),
 C18(H18), C20(H20), C23(H23), C24(H24), C27(H27), C29(H29), C31(H31), C34(H34),
  C37(H37), C40(H40), N2(H2A), N4(H4), N6(H6)
4.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_shelx_res_checksum              99150
_shelx_hkl_checksum              23719
_shelx_fab_checksum              11565
_olex2_submission_special_instructions 'No special instructions were received'