Neutral dicyanidoferrate(II) metalloligands for the rational design of dysprosium(III) single-molecule magnets
Liberka, Michal; Zychowicz, Mikolaj; Zychowicz, Wiktor; Chorazy, Szymon; Chemical Communications  (2022) –; doi:10.1039/D2CC02238A

data_7130055
_publ_section_title
;
 Neutral dicyanidoferrate(II) metalloligands for the rational design of
 dysprosium(III) single-molecule magnets
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02238A
_journal_year                    2022
_chemical_formula_moiety
'C112 H100 Dy2 Fe4 N28 O8, 4(C F3 O3 S), 2[CF3O3S], 5[CH4O]'
_chemical_formula_sum            'C123 H120 Dy2 F18 Fe4 N28 O31 S6'
_chemical_formula_weight         3569.22
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2022-04-30T19:17:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-04-30 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8638(17)
_cell_length_b                   25.7523(18)
_cell_length_c                   13.9633(10)
_cell_measurement_reflns_used    66962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.024
_cell_measurement_theta_min      2.383
_cell_measurement_wavelength     0.71073
_cell_volume                     7142.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.051
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.383
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+19.4148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0
_reflns_number_gt                4595
_reflns_number_total             6299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02238a2.cif
_cod_data_source_block           compound_3
_cod_database_code               7130055
_smtbx_masks_special_details
;
A solvent mask was calculated and 476 electrons were 
found in a volume of 1458\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 2[CF3O3S1] and 
5[CH4O] per Formula Unit which account for 472 electrons
per unit cell.

;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2