Di- and octa-nuclear dysprosium clusters derived from pyridyl-triazole based ligand: {Dy2} showing single molecule magnetic behaviour.
Akhtar, Muhammad Nadeem; Liao, Xiao-Fen; Chen, Yan-Cong; Liu, Jun-Liang; Tong, Ming-Liang; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2981–2987; doi:10.1039/c7dt00047b

data_7041963
_publ_section_title
;
 Di- and octa-nuclear dysprosium clusters derived from pyridyl-triazole
 based ligand: {Dy2} showing single molecule magnetic behaviour.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2981
_journal_page_last               2987
_journal_paper_doi               10.1039/c7dt00047b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '2(C17 H19 Cl Dy N8 O2), 2(Cl)'
_chemical_formula_sum            'C34 H38 Cl4 Dy2 N16 O4'
_chemical_formula_weight         1201.60
_chemical_name_systematic        '{Dy2} (1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-01-30 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.652(2)
_cell_angle_beta                 91.646(2)
_cell_angle_gamma                102.765(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5469(6)
_cell_length_b                   11.1905(7)
_cell_length_c                   18.2196(10)
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.487
_cell_measurement_theta_min      2.723
_cell_volume                     2074.8(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v2016.1-0'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.18
_diffrn_detector                 'Bruker PHOTON 100 CMOS detector'
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42514
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.594
_diffrn_source                   'Mo I\mS microfocus source'
_exptl_absorpt_coefficient_mu    3.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   0.0180
_exptl_transmission_factor_min   0.0041
_refine_diff_density_max         3.277
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.215
_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     543
_refine_ls_number_reflns         9429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0881P)^2^+8.0505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8665
_reflns_number_total             9429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00047b2.cif
_cod_data_source_block           Dy2_1
_cod_depositor_comments
'Adding full bibliography for 7041963--7041964.cif.'
_cod_database_code               7041963
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.762
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O1(H1), O2(H2), N4(H4), N6(H6), O3(H3A), O4(H4B), N12(H12), N14(H14A)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C4(H4A), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C30(H30), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_olex2_date_sample_data_collection 2016-10-01
_olex2_submission_special_instructions 'No special instructions were received'