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_7712480
_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         'C35 H50 Dy N5 Si3'
_chemical_formula_sum            'C35 H50 Dy N5 Si3'
_chemical_formula_weight         787.57
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-07
_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                 91.746(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7628(5)
_cell_length_b                   12.1123(4)
_cell_length_c                   19.7909(7)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      5.16
_cell_volume                     3776.8(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40780
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.440
_diffrn_reflns_theta_min         2.805
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.719
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0714 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.8518.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0300P)^2^+3.9429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5839
_reflns_number_total             6905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00095h2.cif
_cod_data_source_block           trapentmsdy_pridine_0m_c
_cod_database_code               7712480
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C17(H17), C26(H26), C15(H15), C23(H23), C5(H5), C31(H31),
 C25(H25), C6(H6), C7(H7), C16(H16), C24(H24), C32(H32), C33(H33), C34(H34),
 C35(H35)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C20(H20A,H20B,H20C),
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C10(H10A,H10B,H10C), C30(H30A,H30B,
 H30C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              60421
_shelx_hkl_checksum              69134
_olex2_submission_special_instructions 'No special instructions were received'