Ligand field and anion-driven structures and magnetic properties of dysprosium complexes
Xu, Shao-Min; An, Zhong-Wu; Zhang, Wei; Zhang, Yi-Quan; Yao, Min-Xia; CrystEngComm 23 (2021) 2825–2834; doi:10.1039/D1CE00115A

data_7242331
_publ_section_title
;
 Ligand field and anion-driven structures and magnetic properties of
 dysprosium complexes
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2825
_journal_page_last               2834
_journal_paper_doi               10.1039/D1CE00115A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C35 H39 Cl Dy N5 O8'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-09-14 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.014(4)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.15
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_cell_volume                     1985.6(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_number            37033
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.800
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.000
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_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0516P)^2^+3.5515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6004
_reflns_number_total             7767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00115a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242331--7242333.cif.'
_cod_database_code               7242331
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              60351
_shelx_hkl_checksum              91528