Effect on the geometry over the slow relaxation of the magnetization in a series of Erbium(III) complexes based on halogenated ligands.
Long, Jérôme; Lyubov, Dmitry; Kissel, Alexander; Gogolev, Ilia A.; Tyutyunov, Andrey A.; Nelyubina, Yulia V.; Salles, Fabrice; Guari, Yannick; Cherkasov, Anton; Larionova, Joulia; Trifonov, Alexander; CrystEngComm  (2022) –; doi:10.1039/D2CE00856D

data_7245484
_publ_section_title
;
 Effect on the geometry over the slow relaxation of the magnetization in a
 series of Erbium(III) complexes based on halogenated ligands.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00856D
_journal_year                    2022
_chemical_formula_moiety         'C51 H27 Er F30 O6'
_chemical_formula_sum            'C51 H27 Er F30 O6'
_chemical_formula_weight         1472.98
_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     dual
_audit_creation_date             2022-05-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-27 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                79.645(8)
_cell_angle_beta                 76.492(8)
_cell_angle_gamma                89.899(8)
_cell_formula_units_Z            4
_cell_length_a                   12.326(4)
_cell_length_b                   19.924(7)
_cell_length_c                   22.015(8)
_cell_measurement_reflns_used    4342
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.27
_cell_volume                     5167(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.1117
_diffrn_reflns_av_unetI/netI     0.1365
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45934
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.040
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.0237
_exptl_absorpt_correction_T_min  0.0039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0820 after correction.
The Ratio of minimum to maximum transmission is 0.2338.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       prism
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         6.435
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         18185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.1258
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3244
_refine_ls_wR_factor_ref         0.3648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12301
_reflns_number_total             18185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00856d2.cif
_cod_data_source_block           3
_cod_database_code               7245484
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.776
_shelx_estimated_absorpt_t_min   0.664
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.792(2)
 0.208(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1D(H1D), C14A(H14A), C27A(H27A), C27(H27), C14(H14), C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1SA(H1SA,H1SB), C2SA(H2SA,
 H2SB), C3SA(H3SA,H3SB), C4SA(H4SA,H4SB), C5SA(H5SA,H5SB), C6SA(H6SA,H6SB),
 C7SA(H7SA,H7SB), C8SA(H8SA,H8SB), C9SA(H9SA,H9SB), C11S(H11A,H11B), C12S(H12A,
 H12B), C1S(H1SC,H1SD), C2S(H2SC,H2SD), C3S(H3SC,H3SD), C4S(H4SC,H4SD),
 C5S(H5SC,H5SD), C6S(H6SC,H6SD), C7S(H7SC,H7SD), C8S(H8SC,H8SD), C9S(H9SC,H9SD),
  C10S(H10A,H10B)
;
_shelx_res_checksum              76516
_shelx_hkl_checksum              6966
_olex2_submission_special_instructions 'No special instructions were received'