Experimental and theoretical studies of structural phase transition in a novel polar perovskite-like [C2H5NH3][Na0.5Fe0.5(HCOO)3] formate.
Ptak, Maciej; Mączka, Mirosław; Gągor, Anna; Sieradzki, Adam; Stroppa, Alessandro; Di Sante, Domenico; Perez-Mato, Juan Manuel; Macalik, Lucyna; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2574–2583; doi:10.1039/c5dt04536c

data_7037687
_publ_section_title
;
 Experimental and theoretical studies of structural phase transition in a
 novel polar perovskite-like [C2H5NH3][Na0.5Fe0.5(HCOO)3] formate.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2574
_journal_page_last               2583
_journal_paper_doi               10.1039/c5dt04536c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C10 H22 Fe N2 Na O12'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P -2yac'
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2015-11-12 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
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_cell_measurement_temperature    297(2)
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Oct 25 2010,18:11:34)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0485
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_diffrn_reflns_theta_full        25.666
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       prism
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.15
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_refine_diff_density_max         0.238
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.42(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
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_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^)+(0.0328P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
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_reflns_Friedel_coverage         0.994
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                2987
_reflns_number_total             3442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04536c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7037687--7037688.cif.'
_cod_database_code               7037687
_shelx_shelxl_version_number     2014/7
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