Selective fluoride sensing by a novel series of lanthanide-based one-dimensional coordination polymers through intramolecular proton transfer.
Singh, Vaibhav; Suresh, Lakshmi Thachanadan; Sutter, Jean-Pascal; Bar, Arun Kumar; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7436–7449; doi:10.1039/d4dt00598h

data_7715474
_publ_section_title
;
 Selective fluoride sensing by a novel series of lanthanide-based
 one-dimensional coordination polymers through intramolecular proton
 transfer.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7436
_journal_page_last               7449
_journal_paper_doi               10.1039/d4dt00598h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C41 H34 N6 O8 P Y'
_chemical_formula_sum            'C41 H34 N6 O8 P Y'
_chemical_formula_weight         858.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-02 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.832(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1937(4)
_cell_length_b                   14.9487(3)
_cell_length_c                   16.4338(4)
_cell_measurement_reflns_used    12453
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.3160
_cell_measurement_theta_min      3.0050
_cell_volume                     3827.30(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -76.00  40.00   0.50   91.32    --    7.10 -77.00 -30.00  232
  2  \w    -96.00 -56.00   0.50   91.32    --   -7.50 -57.00-120.00   80
  3  \w    -65.00 -21.00   0.50   91.32    --   -7.50 -77.00-150.00   88
  4  \w    -70.00  28.00   0.50   91.32    --   -7.50 -77.00  30.00  196
  5  \w     -5.00  20.00   0.50   91.32    --   -7.50  57.00 -30.00   50
  6  \w    -46.00  -5.00   0.50   91.32    --   -7.50 -82.00  90.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0077059000
_diffrn_orient_matrix_UB_12      -0.0401697000
_diffrn_orient_matrix_UB_13      -0.0238558000
_diffrn_orient_matrix_UB_21      -0.0338903000
_diffrn_orient_matrix_UB_22      -0.0107150000
_diffrn_orient_matrix_UB_23      0.0180126000
_diffrn_orient_matrix_UB_31      -0.0294012000
_diffrn_orient_matrix_UB_32      0.0228697000
_diffrn_orient_matrix_UB_33      -0.0334581000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.966
_diffrn_reflns_theta_min         2.479
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0390P)^2^+2.0495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6928
_reflns_number_total             8852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00598h2.cif
_cod_data_source_block           aj1779
_cod_depositor_comments
'Adding full bibliography for 7715474--7715479.cif.'
_cod_database_code               7715474
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         CHNOPY
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
3. Others
 Fixed Sof: H32(0.5) H32A(0.5) H37(0.5) H37A(0.5) C35(0.5) H35(0.5) C33(0.5)
 H33(0.5) C36(0.5) H36(0.5) C34(0.5) H34(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C19(H19), C22(H22), C4(H4A), C21(H21), C20(H20), C6(H6), C5(H5),
 C29(H29), C31(H31), C13(H13), C16(H16), C28(H28), C39(H39), C14(H14), C25(H25),
  C26(H26), C27(H27), C15(H15), C43(H43), C42(H42), C41(H41), C32(H32),
 C32(H32A), C37(H37), C37(H37A), C40(H40), C35(H35), C33(H33), C36(H36),
 C34(H34)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
4.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_shelx_res_checksum              21894
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.767