Role of molecular symmetry in the magnetic relaxation dynamics of five-coordinate Dy(III) complexes.
Guo, Yan; Liu, Kang; Qin, Yuanyuan; Wu, Qunyan; Hu, Kongqiu; Mei, Lei; Chai, Zhifang; Liu, Xiangyu; Yu, Jipan; Shi, Weiqun; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2703–2711; doi:10.1039/d3dt00095h

data_7712481
_publ_section_title
;
 Role of molecular symmetry in the magnetic relaxation dynamics of
 five-coordinate Dy(III) complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2703
_journal_page_last               2711
_journal_paper_doi               10.1039/d3dt00095h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C33 H54 Dy N5 O Si3'
_chemical_formula_sum            'C33 H54 Dy N5 O Si3'
_chemical_formula_weight         783.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-10-03 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.988(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.176(2)
_cell_length_b                   19.387(6)
_cell_length_c                   20.093(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.94
_cell_volume                     3862.6(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0396
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            86187
_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         27.462
_diffrn_reflns_theta_min         2.714
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8305.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic whiteish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+3.4969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8028
_reflns_number_total             8828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00095h2.cif
_cod_data_source_block           mo_20220308_trapentmsdy_me3no__a
_cod_original_cell_volume        3862.3(17)
_cod_database_code               7712481
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C19(H19A,H19B), C33(H33A,H33B)
1.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C31(H31), C24(H24), C28(H28), C22(H22), C17(H17), C14(H14),
 C23(H23), C30(H30), C29(H29), C16(H16), C15(H15)
1.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C12(H12A,H12B,H12C),
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C5(H5A,H5B,
 H5C), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              37262
_shelx_hkl_checksum              92402
_olex2_submission_special_instructions 'No special instructions were received'