Cis‒trans isomerism modulates the magnetic relaxation of dysprosium single-molecule magnets
Wu, Jianfeng; Jung, Julie; Zhang, Peng; Zhang, Haixia; Tang, Jinkui; Le Guennic, Boris; Chem. Sci. 7 (2016) 3632–; doi:10.1039/C5SC04510J

data_1542448
_publ_section_title
;
 Cis--trans isomerism modulates the magnetic relaxation of dysprosium
 single-molecule magnets
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3632
_journal_paper_doi               10.1039/C5SC04510J
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C34 H34 Br Dy N13 O6.5'
_chemical_formula_weight         971.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-25 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                107.3370(10)
_cell_angle_beta                 90.5590(10)
_cell_angle_gamma                90.5540(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5922(6)
_cell_length_b                   12.3446(8)
_cell_length_c                   15.3053(9)
_cell_measurement_reflns_used    2885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.36
_cell_volume                     1910.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12191
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                5026
_reflns_number_total             7544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04510j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542448--1542450.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H34 Br Dy N13 O6.50'
_cod_database_code               1542448