Syntheses, characterization and magnetic properties of two novel inorganic‒organic tungstoferrites, [FeIII4(H2O)2(B-α-FeIIIW9O34)2]10−
Zhang, Dongdi; Wang, Chunzhang; Li, Suzhi; Liu, Jiangping; Ma, Pengtao; Wang, Jingping; Niu, Jingyang; Journal of Solid State Chemistry 198 (2013) 18–23; doi:10.1016/j.jssc.2012.09.013

data_1562727
_publ_section_title
;
 Syntheses, characterization and magnetic properties of two novel
 inorganic--organic tungstoferrites,
 [FeIII4(H2O)2(B-\a-FeIIIW9O34)2]10&#x2212;
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              18
_journal_page_last               23
_journal_paper_doi               10.1016/j.jssc.2012.09.013
_journal_volume                  198
_journal_year                    2013
_chemical_formula_sum            'C13 H53 Fe6 N10 Na0.5 O77 W18'
_chemical_formula_weight         5237.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                103.481(2)
_cell_angle_beta                 105.138(2)
_cell_angle_gamma                103.763(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3616(14)
_cell_length_b                   16.6550(17)
_cell_length_c                   17.7990(18)
_cell_measurement_reflns_used    3033
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.43
_cell_volume                     3788.6(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    28.437
_exptl_absorpt_correction_T_max  0.2094
_exptl_absorpt_correction_T_min  0.1632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4621
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.452
_refine_diff_density_min         -2.165
_refine_diff_density_rms         0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         13233
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                7833
_reflns_number_total             13233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-18.cif
_cod_data_source_block           njy2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C13 H53 Fe6 N10 Na0.50 O77 W18'
_cod_database_code               1562727