A novel windmill-type Dy(III) [2 × 2] grid exhibiting slow magnetic relaxation.
Xue, Shufang; Zhao, Lang; Guo, Yun-Nan; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 41 (2012) 351–353; doi:10.1039/c1dt11883h

data_7018013
_publ_section_title
;
 A novel windmill-type Dy(III) [2 \\times 2] grid exhibiting slow magnetic
 relaxation.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              351
_journal_page_last               353
_journal_paper_doi               10.1039/c1dt11883h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety       'C84 H92 Dy4 N16 O28, 0.5(C H4 O) 3.5(C H2 Cl2)'
_chemical_formula_sum            'C88 H101 Cl7 Dy4 N16 O28.5'
_chemical_formula_weight         2737.00
_chemical_melting_point          ?
_chemical_name_common            1
_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
_cell_angle_alpha                84.5860(10)
_cell_angle_beta                 77.4380(10)
_cell_angle_gamma                88.3570(10)
_cell_formula_units_Z            4
_cell_length_a                   17.4258(8)
_cell_length_b                   22.2181(10)
_cell_length_c                   27.5838(13)
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.28
_cell_volume                     10377.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            53386
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_T_max  0.6045
_exptl_absorpt_correction_T_min  0.5103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.307
_refine_diff_density_min         -2.696
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2631
_refine_ls_number_reflns         36522
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+21.0516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                23380
_reflns_number_total             36522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11883h.txt
_cod_data_source_block           xuesfl11031907_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2025-09-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C176 H202 Cl14 Dy8 N32 O57'
_cod_original_formula_weight         5474.00
_cod_original_formula_moiety         2(C84H92Dy4N16O28)CH4O7(CH2Cl2)
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018013