Influence of Symmetry on the Magneto-Optical Properties of a Bifunctional Macrocyclic DyIII Complex
Gil, Yolimar; de Santana, Ricardo Costa; Vega, Andres; Aravena, Daniel; Spodine, Evgenia; Dalton Transactions  (2023) –; doi:10.1039/D3DT03042C

data_7714453
_publ_section_title
;
 Influence of Symmetry on the Magneto-Optical Properties of a Bifunctional
 Macrocyclic DyIII Complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03042C
_journal_year                    2023
_chemical_formula_moiety         'C20 H22 Dy N8 O6, N O3, H2 O'
_chemical_formula_sum            'C20 H24 Dy N9 O10'
_chemical_formula_weight         712.98
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-02 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.650(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4207(18)
_cell_length_b                   18.561(3)
_cell_length_c                   11.3906(15)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.23
_cell_volume                     2618.6(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    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20158
_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         25.998
_diffrn_reflns_theta_min         1.644
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       stick
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+2.0405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4447
_reflns_number_total             5129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03042c2.cif
_cod_data_source_block           SCD18_174_ESYG40_P21c
_cod_original_cell_volume        2618.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714453
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.804
_shelx_res_checksum              20186