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_7120380
_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         'C34 H30 Cl2 Dy2 N2, 1.76(C1 H2 Cl2)'
_chemical_formula_sum            'C35.76 H33.53 Cl5.53 Dy2 N2'
_chemical_formula_weight         1012.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-21
_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                90
_cell_angle_beta                 92.235(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8761(12)
_cell_length_b                   7.1590(7)
_cell_length_c                   16.6636(15)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      61.156
_cell_measurement_theta_min      5.313
_cell_volume                     1773.3(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7151
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        62.443
_diffrn_reflns_theta_max         62.443
_diffrn_reflns_theta_min         3.908
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.334
_exptl_absorpt_correction_T_max  0.461
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1201 before and 0.0552 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1170 before and 0.0563 after correction.
 The Ratio of minimum to maximum transmission is 0.41.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 34188 reflections, Rint = 0.1356
 (16659 with I > 3sig(I), Rint = 0.0975)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         7151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+8.1794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6065
_reflns_number_total             7151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc02457f2.cif
_cod_data_source_block           CPB017
_cod_database_code               7120380
_shelx_estimated_absorpt_t_max   0.595
_shelx_estimated_absorpt_t_min   0.118
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.479(2) 0.521(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Others
 Sof(Cl2S)=Sof(Cl3S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C1S(H1SA,H1SB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_shelx_res_checksum              30303
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'