The first example of polymeric lanthanide <i>tetrakis</i>-trifluoroacetates in chemical solution deposition of up-converting NaGdF<sub>4</sub>:Yb,Er,Nd thin films.
Burlakova, Maria; Blinnikova, Daria; Volkonovskiy, Gleb; Chai, Haoyang; Grebenyuk, Dimitry; Tsymbarenko, Dmitry; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18183–18192; doi:10.1039/d4dt01114g

data_7717231
_publ_section_title
;
 The first example of polymeric lanthanide
 <i>tetrakis</i>-trifluoroacetates in chemical solution deposition of
 up-converting NaGdF<sub>4</sub>:Yb,Er,Nd thin films.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18183
_journal_page_last               18192
_journal_paper_doi               10.1039/d4dt01114g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'2(C16 F24 La2 O16), 2(C4 H15 N3), 5(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C50 H49 F48 La4 N11 O34'
_chemical_formula_weight         2815.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-05 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.324(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.783(3)
_cell_length_b                   23.995(8)
_cell_length_c                   21.910(7)
_cell_measurement_reflns_used    2429
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.50
_cell_volume                     4616(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX4 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL-2013/1 (Sheldrick, 2013)'
_computing_publication_material  'SHELXTL-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL XT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1671
_diffrn_reflns_av_unetI/netI     0.2257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39845
_diffrn_reflns_point_group_measured_fraction_full 0.806
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.697
_diffrn_source                   'Micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       needle
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         16111
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0760
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1839
_reflns_Friedel_coverage         0.567
_reflns_Friedel_fraction_full    0.604
_reflns_Friedel_fraction_max     0.593
_reflns_number_gt                8668
_reflns_number_total             16111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01114g2.cif
_cod_data_source_block           Latfa4detaH
_cod_depositor_comments
'Adding full bibliography for 7717225--7717231.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7717231
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              21068
_shelx_hkl_checksum              72337