Magnetically stabilized Fe8(μ4-S)6S8 clusters in Ba6Fe25S27.
Stacey, Timothy E.; Borg, Christopher K. H.; Zavalij, Peter J.; Rodriguez, Efrain E.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14612–14624; doi:10.1039/c4dt01182a

data_7031941
_publ_section_title
;
 Magnetically stabilized Fe8(\m4-S)6S8 clusters in Ba6Fe25S27.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14612
_journal_page_last               14624
_journal_paper_doi               10.1039/c4dt01182a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Fe25 S26, S, 6(Ba)'
_chemical_formula_sum            'Ba6 Fe25 S27'
_chemical_formula_weight         3085.91
_chemical_name_common            'Barium Iron Sulfide'
_chemical_name_systematic
;
Barium Iron Sulfide
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2012 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.2057(9)
_cell_length_b                   10.2057(9)
_cell_length_c                   10.2057(9)
_cell_measurement_reflns_used    11594
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      2.8
_cell_volume                     1062.99(16)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2012, Platon (Spek, 1990)'
_computing_structure_refinement  'ShelXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker Smart Apex II diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0381615
_diffrn_orient_matrix_UB_12      -0.0790029
_diffrn_orient_matrix_UB_13      0.0435951
_diffrn_orient_matrix_UB_21      -0.0653050
_diffrn_orient_matrix_UB_22      -0.0569008
_diffrn_orient_matrix_UB_23      -0.0458290
_diffrn_orient_matrix_UB_31      0.0622841
_diffrn_orient_matrix_UB_32      -0.0112053
_diffrn_orient_matrix_UB_33      -0.0748082
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0060
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17812
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.487
_diffrn_reflns_theta_min         1.995
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    15.006
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.00223(13)
_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   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+5.9900P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                406
_reflns_number_total             412
_reflns_threshold_expression     'I > 2\s(I)'
_iucr_refine_instructions_details 'Available on request'
_cod_data_source_file            c4dt01182a2.cif
_cod_data_source_block           2507
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031941.cif.
;
_cod_original_cell_volume        1063.0(3)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               7031941
_shelx_estimated_absorpt_t_min   0.173
_shelx_estimated_absorpt_t_max   0.662
_iucr_refine_reflections_details 'Available on request'
_diffrn_measurement_frame_width-ccd 512