Revision of pyrrhotite structures within a common superspace model
Izaola, Zunbeltz; González, Santiago; Elcoro, Luis; Perez-Mato, J. M.; Madariaga, Gotzon; García, Alberto; Acta Crystallographica Section B 63 (2007) 693–702; doi:10.1107/S0108768107037275

data_2102944
_publ_section_title
;
 Revision of pyrrhotite structures within a common superspace model
;
_journal_coeditor_code           CK5026
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              693
_journal_page_last               702
_journal_paper_doi               10.1107/S0108768107037275
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Fe0.91 S'
_chemical_formula_weight         82.9
_chemical_name_systematic        ' ?'
_space_group_ssg_name            '(000 ???'
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   6.8920(10)
_cell_length_b                   11.9520(10)
_cell_length_c                   5.7440(10)
_cell_modulation_dimension       1
_cell_volume                     473.15(11)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.95
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.7855
_diffrn_reflns_av_sigmaI/netI    0.0071
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_index_m_1_max 4
_diffrn_reflns_limit_index_m_1_min -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            605
_diffrn_reflns_theta_full        17.12
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    12.539
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.6524
_exptl_crystal_F_000             1269
_refine_ls_goodness_of_fit_ref   4.81
_refine_ls_number_parameters     46
_refine_ls_number_reflns         588
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1152
_refine_ls_shift/su_max          0.0172
_refine_ls_shift/su_mean         0.0033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                391
_reflns_number_total             588
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5026.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'Fe0.91 S1'
_cod_database_code               2102944