A heptanuclear {Dy<sub>2</sub>Cu<sub>5</sub>} complex as a single-molecule magnet.
Mičová, Romana; Rajnák, Cyril; Titiš, Ján; Moncoľ, Ján; Nováčiková, Jana; Bieńko, Alina; Boča, Roman; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5147–5151; doi:10.1039/d3dt03811d

data_7715206
_publ_section_title
;
 A heptanuclear {Dy<sub>2</sub>Cu<sub>5</sub>} complex as a
 single-molecule magnet.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5147
_journal_page_last               5151
_journal_paper_doi               10.1039/d3dt03811d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H46 Br4 Cl2 Cu5 Dy2 N4 O20'
_chemical_formula_sum            'C38 H46 Br4 Cl2 Cu5 Dy2 N4 O20'
_chemical_formula_weight         1912.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                66.153(2)
_cell_angle_beta                 69.597(2)
_cell_angle_gamma                74.811(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7667(2)
_cell_length_b                   12.5061(3)
_cell_length_c                   15.2672(3)
_cell_measurement_reflns_used    41206
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.16
_cell_measurement_theta_min      3.29
_cell_volume                     1744.60(7)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39105
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.350
_diffrn_reflns_theta_min         3.292
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    16.775
_exptl_absorpt_correction_T_max  0.1636
_exptl_absorpt_correction_T_min  0.0272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       fragment
_exptl_crystal_F_000             913
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0783P)^2^+6.5492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5587
_reflns_number_total             6663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03811d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7715206.cif.'
_cod_database_code               7715206
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.238
_shelx_estimated_absorpt_t_min   0.152
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
2.b Ternary CH refined with riding coordinates:
 C9(H9)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8C,H8D), C10(H10C,H10D)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C13(H13), C15(H15)
2.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 181 electrons were 
found in a volume of 564\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
18[H2O] per Asymmetric Unit 
which account for 180 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              8095
_shelx_fab_checksum              19594
_olex2_submission_special_instructions 'No special instructions were received'