Magnetodielectric Effect in Crystals of the Noncentrosymmetric CaOFeS at Low Temperature.
Delacotte, Charlène; Pérez, Olivier; Pautrat, Alain; Berthebaud, David; Hébert, Sylvie; Suard, Emmanuelle; Pelloquin, Denis; Maignan, Antoine; Inorganic chemistry 54 (2015) 6560–6565; doi:10.1021/acs.inorgchem.5b00879

data_4343381
_publ_section_title
;
 Magnetodielectric Effect in Crystals of the Noncentrosymmetric CaOFeS at
 Low Temperature.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6560
_journal_page_last               6565
_journal_paper_doi               10.1021/acs.inorgchem.5b00879
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'Ca Fe O S'
_chemical_formula_weight         144
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.7519(2)
_cell_length_b                   3.7519(2)
_cell_length_c                   11.3490(10)
_cell_measurement_temperature    293
_cell_volume                     138.354(16)
_computing_structure_refinement  Jana2006
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius APEX2 CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8166
_diffrn_reflns_reduction_process 'Bruker Apex2 suite'
_diffrn_reflns_theta_full        52.54
_diffrn_reflns_theta_max         52.54
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    7.726
_exptl_absorpt_correction_T_max  0.7140
_exptl_absorpt_correction_T_min  0.0971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.1360.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    3.4563
_exptl_crystal_description       plate
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details
;
  331 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_coef       1100(400)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.50
_refine_ls_goodness_of_fit_ref   1.72
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    1
_refine_ls_number_parameters     15
_refine_ls_number_reflns         689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0035999999F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                635
_reflns_number_total             689
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic5b00879_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 4343381.cif.'
_cod_original_formula_sum        'Ca1 Fe1 O1 S1'
_cod_database_code               4343381
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'