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_1562728
_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            'C15 H76 Fe6 N10 O81 W18'
_chemical_formula_weight         5337.26
_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                113.0950(10)
_cell_angle_beta                 91.6880(10)
_cell_angle_gamma                104.0730(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6489(6)
_cell_length_b                   17.7829(8)
_cell_length_c                   20.4765(9)
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.20
_cell_volume                     4390.8(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22948
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    24.541
_exptl_absorpt_correction_T_max  0.1426
_exptl_absorpt_correction_T_min  0.0958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.651
_refine_diff_density_min         -3.741
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         15391
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                11469
_reflns_number_total             15391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-18.cif
_cod_data_source_block           njy1
_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_database_code               1562728