A family of tetranuclear quinolinolate Dy(iii)-based single-molecule magnets: effects of periphery ligand replacement on their magnetic relaxation.
Zhang, Da; Tian, Yong-Mei; Sun, Wen-Bin; Li, Hong-Feng; Chen, Peng; Zhang, Yi-Quan; Yan, Peng-Fei; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2674–2680; doi:10.1039/c5dt04362j

data_7037712
_publ_section_title
;
 A family of tetranuclear quinolinolate Dy(iii)-based single-molecule
 magnets: effects of periphery ligand replacement on their magnetic
 relaxation.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2674
_journal_page_last               2680
_journal_paper_doi               10.1039/c5dt04362j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C74 H66 Dy4 N6 O16, 2(C H2 Cl2)'
_chemical_formula_sum            'C76 H70 Cl4 Dy4 N6 O16'
_chemical_formula_weight         2115.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-27
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.209(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1469(5)
_cell_length_b                   24.8920(10)
_cell_length_c                   13.3583(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3878.5(3)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23054
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.015
_exptl_absorpt_correction_T_max  0.5659
_exptl_absorpt_correction_T_min  0.5006
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                5625
_reflns_number_total             7922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04362j2.cif
_cod_data_source_block           d
_cod_depositor_comments
'Adding full bibliography for 7037712--7037714.cif.'
_cod_database_code               7037712
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H44 of C44, H43 of C43, H41 of C41, H34 of C34, H33 of C33, H32 of C32, H31
  of C31, {H1GA,H1GB} of C1G, H45 of C45, H46 of C46, H6 of C6, H1 of C1, H2A
  of C2, H11 of C11, H16 of C16, H1A of C1A, H1B of C1B, H1E of C1E, H10 of C10,
   H19 of C19, H20 of C20
 At 1.5 times of:
  {H17A,H17B,H17C} of C17, {H1CA,H1CB,H1CC} of C1C, {H1DA,H1DB,H1DC} of C1D,
  {H1FA,H1FB,H1FC} of C1F
2.a Secondary CH2 refined with riding coordinates:
 C1G(H1GA,H1GB)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C19(H19), C20(H20), C31(H31), C32(H32), C33(H33), C34(H34),
 C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C6(H6), C1(H1), C2(H2A),
 C11(H11), C16(H16), C1A(H1A), C1B(H1B), C1E(H1E)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C1F(H1FA,H1FB,
 H1FC)
;