Synthesis of FeN~4~ at 180GPa and its crystal structure from a submicron-sized grain
Bykov, Maxim; Khandarkhaeva, Saiana; Fedotenko, Timofey; Sedmak, Pavel; Dubrovinskaia, Natalia; Dubrovinsky, Leonid; Acta Crystallographica Section E 74 (2018) 1392–1395; doi:10.1107/S2056989018012161

data_2242624
_publ_section_title
;
 Synthesis of FeN~4~ at 180GPa and its crystal structure from a
 submicron-sized grain
;
_journal_coeditor_code           WM5459
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1392
_journal_page_last               1395
_journal_paper_doi               10.1107/S2056989018012161
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Fe N4'
_chemical_formula_moiety         'Fe N4'
_chemical_formula_sum            'Fe N4'
_chemical_formula_weight         111.89
_chemical_name_systematic        'Iron tetranitride'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.22(4)
_cell_angle_beta                 110.60(4)
_cell_angle_gamma                91.39(3)
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_cell_length_a                   2.4473(10)
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_cell_length_c                   3.5144(13)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.0560
_cell_measurement_theta_min      2.8210
_cell_volume                     26.72(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
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CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293
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_diffrn_measured_fraction_theta_max 0.212
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'ID11 @ ESRF'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.30996
_diffrn_reflns_av_R_equivalents  0.0201
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_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            117
_diffrn_reflns_theta_full        10.718
_diffrn_reflns_theta_max         16.226
_diffrn_reflns_theta_min         2.821
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSPACK</i>; Oxford Diffraction, 2005)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.953
_exptl_crystal_description       irregular
_exptl_crystal_F_000             54
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0005
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0282P)^2^+0.3122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0815
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.999
_shelx_estimated_absorpt_t_max   0.999
_shelx_hkl_checksum              44141
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_cod_database_fobs_code 2242624