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_7242332
_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            'C33 H31 Dy N6 O5'
_chemical_formula_weight         754.14
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 110.783(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.7879(6)
_cell_length_c                   20.6189(14)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.24
_cell_volume                     3093.6(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43868
_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
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_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.483
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6023
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0168
_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^)+(0.0151P)^2^+1.9879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5675
_reflns_number_total             6023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00115a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7242331--7242333.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242332
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.740
_shelx_res_checksum              22690
_shelx_hkl_checksum              30191