Structural diversity of photoluminescent lanthanide(III) coordination compounds with an isothiazole derivative.
Sanzhenakova, E. A.; Smirnova, K. S.; Pozdnyakov, I. P.; Berezin, A. S.; Potkin, V. I.; Lider, E. V.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7810–7818; doi:10.1039/d5dt00127g

data_7718553
_publ_section_title
;
 Structural diversity of photoluminescent lanthanide(III) coordination
 compounds with an isothiazole derivative.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7810
_journal_page_last               7818
_journal_paper_doi               10.1039/d5dt00127g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C72 H20 Cl36 N18 O46 S18 Tb6, 2(H2 O)'
_chemical_formula_sum            'C72 H24 Cl36 N18 O48 S18 Tb6'
_chemical_formula_weight         4716.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                83.437(2)
_cell_angle_beta                 73.608(2)
_cell_angle_gamma                83.519(2)
_cell_formula_units_Z            1
_cell_length_a                   15.1127(9)
_cell_length_b                   15.7212(8)
_cell_length_c                   16.1012(8)
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.18
_cell_volume                     3632.9(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0813
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         1.779
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 71923 reflections, Rint = 0.0550
 (39010 with I > 3sig(I), Rint = 0.0444)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         15985
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12255
_reflns_number_total             15985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00127g2.cif
_cod_data_source_block           elt3-16
_cod_depositor_comments
'Adding full bibliography for 7718552--7718554.cif.'
_cod_database_code               7718553
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.829
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Tb2-H18A \\sim Tb2-H18B
 with sigma of 0.02
 Tb3-H21A \\sim Tb3-H21B
 with sigma of 0.02
3.a Free rotating group:
 O18(H18A,H18B), O22(H22A,H22B), O21(H21A,H21B)
3.b Rotating group:
 O17(H17A,H17B), O19(H19A,H19B), O20(H20A,H20B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              55701
_shelx_hkl_checksum              19139
_shelx_fab_checksum              54334
_olex2_submission_special_instructions 'No special instructions were received'