Constructing high axiality mononuclear dysprosium molecular magnets <i>via</i> a regulation-of-co-ligands strategy.
Wang, Jia-Ling; Chen, Ji-Tun; Yan, Han; Wang, Tian-Tian; Zhang, Yi-Quan; Sun, Wen-Bin; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10982–10990; doi:10.1039/d4dt00040d

data_7716265
_publ_section_title
;
 Constructing high axiality mononuclear dysprosium molecular magnets
 <i>via</i> a regulation-of-co-ligands strategy.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10982
_journal_page_last               10990
_journal_paper_doi               10.1039/d4dt00040d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C34 H25 Dy F15 N5 O3'
_chemical_formula_sum            'C34 H25 Dy F15 N5 O3'
_chemical_formula_weight         999.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-05-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-10-12 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.817(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.4801(12)
_cell_length_b                   10.6886(6)
_cell_length_c                   30.427(2)
_cell_measurement_reflns_used    11061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1000
_cell_measurement_theta_min      3.9390
_cell_volume                     7259.3(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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22269
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.432
_exptl_absorpt_coefficient_mu    2.179
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6405
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0581
_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^)+66.9102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4718
_reflns_number_total             6405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00040d2.cif
_cod_data_source_block           Dy2
_cod_depositor_comments
'Adding full bibliography for 7716265--7716266.cif.'
_cod_original_cell_volume        7259.4(7)
_cod_database_code               7716265
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.736
_shelx_estimated_absorpt_t_min   0.708
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H15B-H4
 2.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 N3(H3), N4(H4)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C21(H21A,H21B),
 C23(H23A,H23B), C31(H31A,H31B)
4.c Me refined with riding coordinates:
 C33(H33A,H33B,H33C)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C25(H25), C29(H29)
4.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_shelx_res_checksum              71818
_shelx_hkl_checksum              91688
_olex2_submission_special_instructions 'No special instructions were received'