Synthesis, structures, and magnetic properties of a family of 3d-4f [Na2Fe6Ln2] complexes (Ln = Y, Gd and Dy): effect of ligands on the connection of inorganic subunits.
Zhou, Qi; Yang, Fen; Liu, Dan; Peng, Yu; Li, Guanghua; Shi, Zhan; Feng, Shouhua; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1039–1046; doi:10.1039/c2dt31050c

data_7022022
_publ_section_title
;
 Synthesis, structures, and magnetic properties of a family of 3d-4f
 [Na2Fe6Ln2] complexes (Ln = Y, Gd and Dy): effect of ligands on the
 connection of inorganic subunits.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1039
_journal_page_last               1046
_journal_paper_doi               10.1039/c2dt31050c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C88 H143 Dy2 Fe6 N17 Na2 O37'
_chemical_formula_sum            'C88 H143 Dy2 Fe6 N17 Na2 O37'
_chemical_formula_weight         2737.27
_chemical_melting_point          ?
_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                 114.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.408(3)
_cell_length_b                   41.897(8)
_cell_length_c                   13.420(3)
_cell_measurement_reflns_used    11112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.06
_cell_volume                     6371(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47736
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.4281
_exptl_absorpt_correction_T_min  0.3175
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'black brown'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 108 electrons per
unit cell in one void (total volume 898 ^A^3); that is 54 electrons
per formula unit. Lattice solvent water molecules (10 electrons/H2O)
were present, and the electrons recovered by SQUEEZE have been assigned
as 5 water molecules per formula unit. These water molecules have
been included in the formula for the calculation of intensive
properties.
;
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11112
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0788P)^2^+10.8699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                8688
_reflns_number_total             11112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31050c.txt
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6371(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7022022