Comparative Study of Magnetization Dynamics in Dinuclear Dysprosium Complexes Featuring Bridging Chloride or Trifluoromethanesulfonate Ligands
Burns, Corey P.; Wilkins, Branford O.; Dickie, Courtney M.; Latendresse, Trevor; Vernier, Larry; Vignesh, Kuduva R.; Bhuvanesh, Nattamai; Nippe, Michael; Chem. Commun.  (2017) –; doi:10.1039/C7CC02457F

data_7120381
_publ_section_title
;
 Comparative Study of Magnetization Dynamics in Dinuclear Dysprosium
 Complexes Featuring Bridging Chloride or Trifluoromethanesulfonate
 Ligands
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02457F
_journal_year                    2017
_chemical_formula_moiety         'C22 H23 Dy F3 N O4 S'
_chemical_formula_sum            'C22 H23 Dy F3 N O4 S'
_chemical_formula_weight         616.97
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-22 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                82.426(2)
_cell_angle_beta                 78.374(2)
_cell_angle_gamma                88.147(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2141(3)
_cell_length_b                   11.0008(4)
_cell_length_c                   12.1504(5)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.622
_cell_measurement_theta_min      2.700
_cell_volume                     1066.00(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            82205
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.644
_diffrn_reflns_theta_min         1.725
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.5659.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0149
_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^)+(0.0181P)^2^+0.7912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4702
_reflns_number_total             4962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc02457f2.cif
_cod_data_source_block           cpb013
_cod_database_code               7120381
_shelx_estimated_absorpt_t_max   0.634
_shelx_estimated_absorpt_t_min   0.505
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C6(H6A,H6B), C12(H12A,H12B), C19(H19A,H19B),
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C10(H10), C11(H11), C8(H8), C4(H4), C15(H15), C14(H14), C9(H9),
 C16(H16), C2(H2), C3(H3)
;
_shelx_res_checksum              35358
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'