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_7715475
_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         'C59 H49 Gd N6 O9 P2'
_chemical_formula_sum            'C59 H49 Gd N6 O9 P2'
_chemical_formula_weight         1205.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-02
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2023-12-02 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7779(4)
_cell_length_b                   18.8824(5)
_cell_length_c                   24.0303(6)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.29
_cell_volume                     5646.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         2.047
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8165.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0448P)^2^+1.6847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10757
_reflns_number_total             13985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00598h2.cif
_cod_data_source_block           mo_lts52_0m
_cod_depositor_comments
'Adding full bibliography for 7715474--7715479.cif.'
_cod_database_code               7715475
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.882
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C37(H37), C16(H16), C19(H19), C22(H22), C28(H28), C55(H55),
 C25(H25), C29(H29), C35(H35), C21(H21), C34(H34), C38(H38), C5(H5), C13(H13),
 C27(H27), C59(H59), C4(H4A), C43(H43), C26(H26), C41(H41), C31(H31), C32(H32),
 C44(H44), C33(H33), C49(H49), C6(H6), C56(H56), C58(H58), C39(H39), C15(H15),
 C40(H40), C14(H14), C45(H45), C53(H53), C57(H57), C50(H50), C52(H52), C47(H47),
  C51(H51), C46(H46)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              94342
_shelx_fab_checksum              79621
_olex2_submission_special_instructions 'No special instructions were received'