Homochiral mononuclear Dy-Schiff base complexes showing field-induced double magnetic relaxation processes.
Ren, Min; Xu, Zhong-Li; Wang, Ting-Ting; Bao, Song-Song; Zheng, Ze-Hua; Zhang, Zai-Chao; Zheng, Li-Min; Dalton transactions (Cambridge, England : 2003) 45 (2015) 690–695; doi:10.1039/c5dt03800f

data_7037227
_publ_section_title
;
 Homochiral mononuclear Dy-Schiff base complexes showing field-induced
 double magnetic relaxation processes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              690
_journal_page_last               695
_journal_paper_doi               10.1039/c5dt03800f
_journal_volume                  45
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H36 Dy N8 O12, C6 H16 N'
_chemical_formula_sum            'C46 H52 Dy N9 O12'
_chemical_formula_weight         1085.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.931(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.530(3)
_cell_length_b                   19.2182(13)
_cell_length_c                   21.851(3)
_cell_measurement_reflns_used    3842
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      3.55
_cell_volume                     9387.0(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25861
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.308
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_correction_T_min  0.7538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Flack x determined using 3929 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.015(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         15606
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0230P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.884
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                11060
_reflns_number_total             15606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03800f2.cif
_cod_data_source_block           1R-Dy
_cod_depositor_comments          'Adding full bibliography for 7037227.cif.'
_cod_database_code               7037227
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-4
_shelx_res_checksum              81812