Ammonia and iron cointercalated iron sulfide (NH3)Fe0.25Fe2S2: hydrothermal synthesis, crystal structure, weak ferromagnetism and crossover from negative to positive magnetoresistance
Lai, Xiaofang; Lin, Zhiping; Bu, Kejun; Wang, Xin; Zhang, Hui; Li, Dandan; Wang, Yingqi; Gu, Yuhao; Lin, Jianhua; Huang, Fu Qiang; RSC Adv.  (2016) –; doi:10.1039/C6RA17568F

data_7226300
_publ_section_title
;
 Ammonia and iron cointercalated iron sulfide (NH3)Fe0.25Fe2S2:
 hydrothermal synthesis, crystal structure, weak ferromagnetism and
 crossover from negative to positive magnetoresistance
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA17568F
_journal_year                    2016
_chemical_formula_moiety         'Fe4.48 S4, 2(N)'
_chemical_formula_sum            'Fe4.48 N2 S4'
_chemical_formula_weight         406.69
_chemical_name_systematic        'ammonia intercalated iron sulfide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_update_record
;
2016-05-17 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   3.68795(12)
_cell_length_b                   3.68795(12)
_cell_length_c                   15.1134(8)
_cell_measurement_reflns_used    5198
_cell_measurement_temperature    298
_cell_measurement_theta_max      55.0094
_cell_measurement_theta_min      2.5611
_cell_volume                     205.557(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.285
_exptl_crystal_preparation       'Magnetic properties'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020188
_pd_meas_2theta_range_max        110.01870
_pd_meas_2theta_range_min        5.12230
_pd_meas_number_of_points        5198
_pd_proc_2theta_range_inc        0.020188
_pd_proc_2theta_range_max        110.0211
_pd_proc_2theta_range_min        5.1247
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.9122
_pd_proc_ls_prof_wR_expected     1.0087
_pd_proc_ls_prof_wR_factor       1.1854
_pd_proc_wavelength              1.540530
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_number_parameters     85
_refine_ls_number_reflns         121
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_cod_data_source_file            c6ra17568f2.cif
_cod_data_source_block           NH3FeS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        205.557(15)
_cod_original_sg_symbol_H-M      'I 4/M M M'
_cod_database_code               7226300
_pd_proc_ls_prof_cr_factor       38.7214
_pd_proc_ls_prof_cwr_factor      13.0222
_pd_proc_ls_prof_cwr_expected    11.0809
_pd_proc_ls_prof_chi2            1.3811
_pd_proc_ls_prof_echi2           1.3991