Unveiling single-ion magnetism in lanthanide-coumarin carboxylate coordination polymers.
Hollauer, Henrique V. P.; Guedes, Guilherme P.; Mariano, Davor L.; Ghivelder, Luís; Mendonça, Alberto A; Soriano, Stéphane; Farias, Renan L.; Escobar, Lívia B L; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2665–2672; doi:10.1039/d5dt02478a

data_7720074
_publ_section_title
;
 Unveiling single-ion magnetism in lanthanide-coumarin carboxylate
 coordination polymers.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2665
_journal_page_last               2672
_journal_paper_doi               10.1039/d5dt02478a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C30 H19 Gd O14, 2(H2 O)'
_chemical_formula_sum            'C30 H23 Gd O16'
_chemical_formula_weight         796.73
_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             2025-09-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                115.4620(10)
_cell_angle_beta                 93.8760(10)
_cell_angle_gamma                94.6990(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6882(2)
_cell_length_b                   14.4802(4)
_cell_length_c                   16.4316(5)
_cell_measurement_reflns_used    9151
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.76
_cell_volume                     1422.57(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87882
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.505
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0594 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.9376.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       prism
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+1.9580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6340
_reflns_number_total             6539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02478a2.cif
_cod_data_source_block           mo_h224_gdcuma3_0m_a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7720074
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.683
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Gd1-H13A \\sim Gd1-H13B
 with sigma of 0.02
 Gd1-H14A \\sim Gd1-H14B
 with sigma of 0.02
3.a Free rotating group:
 O16(H16A,H16B), O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C29(H29), C9(H9), C17(H17), C14(H14), C24(H24), C5(H5), C26(H26),
 C25(H25), C6(H6), C15(H15), C4(H4), C27(H27), C16(H16), C7(H7)
;
_shelx_res_checksum              45560
_olex2_submission_special_instructions 'No special instructions were received'