Magnetic refrigeration and slow magnetic relaxation in tetranuclear lanthanide cages (Ln = Gd, Dy) with in situ ligand transformation
Sheikh, Javeed Ahmad; Adhikary, Amit; Konar, Sanjit; New Journal of Chemistry 38 (2014) 3006–; doi:10.1039/c4nj00349g

data_7054300
_publ_section_title
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 Magnetic refrigeration and slow magnetic relaxation in tetranuclear
 lanthanide cages (Ln = Gd, Dy) with in situ ligand transformation
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3006
_journal_paper_doi               10.1039/c4nj00349g
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C84 H58 Dy4 N20 O20'
_chemical_formula_sum            'C84 H58 Dy4 N20 O20'
_chemical_formula_weight         2317.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.012(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.645(3)
_cell_length_b                   21.095(4)
_cell_length_c                   35.775(8)
_cell_measurement_reflns_used    17827
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.84
_cell_measurement_theta_min      5.36
_cell_volume                     10247(4)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1160
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            21039
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         5.36
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4504
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.862
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         19886
_refine_ls_number_restraints     583
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                15099
_reflns_number_total             19886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00349g2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7054300