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_7718554
_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 Eu6 N18 O46 S18, 2(H2 O), 2(C2 H6 O)'
_chemical_formula_sum            'C76 H36 Cl36 Eu6 N18 O50 S18'
_chemical_formula_weight         4766.27
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-06
_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                83.3690(10)
_cell_angle_beta                 73.4220(10)
_cell_angle_gamma                83.5580(10)
_cell_formula_units_Z            1
_cell_length_a                   15.1212(5)
_cell_length_b                   15.7752(5)
_cell_length_c                   16.1319(5)
_cell_measurement_reflns_used    8854
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.54
_cell_volume                     3650.8(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.992
_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  0.0658
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44085
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.141
_diffrn_reflns_theta_min         1.839
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8429.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         19515
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12789
_reflns_number_total             19515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00127g2.cif
_cod_data_source_block           elt3-4
_cod_depositor_comments
'Adding full bibliography for 7718552--7718554.cif.'
_cod_database_code               7718554
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.753
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Eu3-H23A \\sim Eu3-H23B
 with sigma of 0.02
3.a Free rotating group:
 O23(H23A,H23B), O25(H25A,H25B)
3.b Rotating group:
 O8(H8A,H8B), O16(H16A,H16B), O22(H22A,H22B), O15(H15A,H15B)
3.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
3.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
3.e Idealised tetrahedral OH refined as rotating group:
 O24(H24)
;
_shelx_res_checksum              47882
_shelx_hkl_checksum              16492
_olex2_submission_special_instructions 'No special instructions were received'