A supramolecular chain of dimeric Dy single molecule magnets decorated with azobenzene ligands.
Huang, Gang; Yi, Xiaohui; Gendron, Frederic; Le Guennic, Boris; Guizouarn, Thierry; Daiguebonne, Carole; Calvez, Guillaume; Suffren, Yan; Guillou, Olivier; Bernot, Kevin; Dalton transactions (Cambridge, England : 2003) 48 (2019) 16053–16061; doi:10.1039/c9dt03540k

data_7701314
_publ_section_title
;
 A supramolecular chain of dimeric Dy single molecule magnets decorated
 with azobenzene ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16053
_journal_page_last               16061
_journal_paper_doi               10.1039/c9dt03540k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C90 H94 Dy2 N12 O20 S6'
_chemical_formula_weight         2181.13
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-08-30 deposited with the CCDC.    2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                73.206(5)
_cell_angle_beta                 82.343(5)
_cell_angle_gamma                86.259(5)
_cell_formula_units_Z            1
_cell_length_a                   8.284(5)
_cell_length_b                   16.928(5)
_cell_length_c                   17.992(5)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      1.191
_cell_volume                     2392.9(17)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  Bruker-AXS
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10852
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         1.191
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       prism
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10230
_reflns_number_total             10852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03540k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7701314.cif.'
_cod_database_code               7701314
_shelxl_version_number           2014-3