High-yield synthesis of heavy rare earth(III) anhydrous solvates: known, new, and unexpected products.
Barbosa, Guilherme A.; Carneiro Neto, José Severiano; Stoeberl, Bruno J.; Wisbeck, Sarita; Giese, Siddhartha O. K.; Yokaichiya, Fabiano; Costa, Daniel da S; Barison, Andersson; Ribeiro, Ronny R.; Piovan, Leandro; Hughes, David L.; Briganti, Matteo; Poneti, Giordano; Nunes, Giovana G.; Santana, Francielli S.; Soares, Jaísa F; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8251–8269; doi:10.1039/d5dt00254k

data_7718508
_publ_section_title
;
 High-yield synthesis of heavy rare earth(III) anhydrous solvates: known,
 new, and unexpected products.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8251
_journal_page_last               8269
_journal_paper_doi               10.1039/d5dt00254k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C8 H16 Cl3 Gd O2'
_chemical_formula_structural     '[Gd(C4H8O)2Cl3]n'
_chemical_formula_sum            'C8 H16 Cl3 Gd O2'
_chemical_formula_weight         407.81
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   dfimap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-03-12 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                79.66(2)
_cell_angle_beta                 70.541(18)
_cell_angle_gamma                82.603(19)
_cell_formula_units_Z            2
_cell_length_a                   8.188(4)
_cell_length_b                   8.480(4)
_cell_length_c                   9.656(4)
_cell_measurement_reflns_used    9433
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.08
_cell_volume                     620.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            73150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.883
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.966
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_correction_T_min  0.4259
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction by Gaussian quadrature, 
implemented in PLATON, by method of: Coppens, Leiserowitz & Rabinovic, 
Acta Cryst(1965) 18, 1035.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       needles
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+0.2272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0261
_refine_ls_wR_factor_ref         0.0263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2737
_reflns_number_total             2844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00254k2.cif
_cod_data_source_block           Gdthf-polymer
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718498--7718510.cif.
;
_cod_database_code               7718508
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.327
_shelx_estimated_absorpt_t_max   0.622
_exptl_absorpt_special_details   'Gaussian from crystal shape'
_shelx_res_checksum              60387