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_7242333
_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            'C93 H75 Dy2 N5 O10'
_chemical_formula_weight         1747.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 129.627(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.505(8)
_cell_length_b                   21.596(4)
_cell_length_c                   27.632(6)
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.72
_cell_volume                     16778(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.998
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.923
_exptl_absorpt_coefficient_mu    1.828
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             7040
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         16458
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+9.5432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13738
_reflns_number_total             16458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00115a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7242331--7242333.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242333
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              56581
_shelx_hkl_checksum              35438