A simple route to 1D ferromagnetic Dy-containing compound showing magnetic relaxation behaviour
Zhu, Wenhua; Zhang, Yan; Guo, Zhen; Wang, Shen; Wang, Juan; Huang, Yanli; Liu, Li; Fan, Yuqiao; Cao, Feng; Xiang, Suwei; RSC Adv.  (2014) –; doi:10.1039/C4RA08729A

data_7218302
_publ_section_title
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 A simple route to 1D ferromagnetic Dy-containing compound showing
 magnetic relaxation behaviour
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA08729A
_journal_year                    2014
_chemical_formula_sum            'C21 H15 Dy N6 O21'
_chemical_formula_weight         849.89
_chemical_name_common            '[Dy(3,5-Dnbz)3(H2O)2]H2O,12jul26c'
_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
_cell_angle_alpha                107.5990(10)
_cell_angle_beta                 90.4890(10)
_cell_angle_gamma                93.625(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2791(11)
_cell_length_b                   11.4893(14)
_cell_length_c                   13.7207(16)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      2.66
_cell_volume                     1390.9(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.8072
_exptl_absorpt_correction_T_min  0.5415
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                6421
_reflns_number_total             7107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra08729a2.cif
_cod_data_source_block           a
_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.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218302