Modulation of the directions of the anisotropic axes of DyIII ions through utilizing two kinds of organic ligands or replacing DyIII ions by FeIII ions
Wang, Hui-Sheng; Chen, Yong; Hu, Zhao-Bo; Yin, Cheng-Ling; Zhang, Zaichao; Pan, Zhi-Quan; CrystEngComm 21 (2019) 5429–; doi:10.1039/C9CE00894B

data_7233337
_publ_section_title
;
 Modulation of the directions of the anisotropic axes of DyIII ions
 through utilizing two kinds of organic ligands or replacing DyIII ions by
 FeIII ions
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5429
_journal_paper_doi               10.1039/C9CE00894B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C62 H62 Dy4 N9 O19, O H, 6(C2 H3 N), 0.5H2O'
_chemical_formula_sum            'C74 H82 Dy4 N15 O20.5'
_chemical_formula_weight         2159.54
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-31 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.693(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6108(6)
_cell_length_b                   17.6065(9)
_cell_length_c                   31.2383(16)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3256
_cell_measurement_theta_min      3.0321
_cell_volume                     7963.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43372
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.927
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.790
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       plate
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.847
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         13903
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0010P)^2^+110.4092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9219
_reflns_number_total             13903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00894b2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
'Adding full bibliography for 7233337--7233338.cif.'
_cod_original_formula_sum        'C74 H82 Dy4 N15 O20.50'
_cod_database_code               7233337
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              81803
_shelx_fab_checksum              7954