#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/09/4000974.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000974
loop_
_publ_author_name
'Niewa, Rainer'
'Rau, Dieter'
'Wosylus, Aron'
'Meier, Katrin'
'Hanfland, Michael'
'Wessel, Michael'
'Dronskowski, Richard'
'Dzivenko, Dmytro A.'
'Riedel, Ralf'
'Schwarz, Ulrich'
_publ_section_title
;
 High-Pressure, High-Temperature Single-Crystal Growth, Ab initio
 Electronic Structure Calculations, and Equation of State of ε-Fe3N1+x
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              392
_journal_paper_doi               10.1021/cm802721k
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Fe3 N1.2'
_chemical_formula_weight         183.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           182
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.7241(2)
_cell_length_b                   4.7241(2)
_cell_length_c                   4.3862(2)
_cell_measurement_temperature    293(2)
_cell_volume                     84.773(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1080
_diffrn_reflns_theta_full        33.98
_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    12.772
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    7.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.017
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(3)
_refine_ls_extinction_coef       0.066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0121P)²+0.0396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0337
_refine_ls_wR_factor_ref         0.0377
_reflns_number_gt                175
_reflns_number_total             244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm802721k_si_002.cif
_cod_data_source_block           p6322_filt
_cod_original_sg_symbol_H-M      P6322
_cod_original_formula_sum        'Fe3 N1.20'
_cod_database_code               4000974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -x+y, -z'
'-y, x-y, z'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x+y, -x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.33051(6) 0.0000 0.0000 0.00671(8) Uani 1 2 d S
N1 N 0.3333 0.6667 0.2500 0.0075(5) Uani 0.918(11) 6 d SP
N2 N 0.0000 0.0000 0.2500 0.0073(15) Uani 0.280(11) 6 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Fe1 N2 70.160(10) 2_554 .
N2 Fe1 N1 131.911(7) 2_554 1_545
N2 Fe1 N1 90.745(4) . 1_545
N2 Fe1 N1 90.745(4) 2_554 2_664
N2 Fe1 N1 131.911(7) . 2_664
N1 Fe1 N1 130.827(14) 1_545 2_664
N2 Fe1 Fe1 45.130(3) 2_554 3_554
N2 Fe1 Fe1 103.349(8) . 3_554
N1 Fe1 Fe1 103.233(5) 1_545 3_554
N1 Fe1 Fe1 90.711(4) 2_664 3_554
N2 Fe1 Fe1 103.349(8) 2_554 7
N2 Fe1 Fe1 45.130(3) . 7
N1 Fe1 Fe1 90.711(4) 1_545 7
N1 Fe1 Fe1 103.233(5) 2_664 7
Fe1 Fe1 Fe1 146.285(4) 3_554 7
N2 Fe1 Fe1 45.130(3) 2_554 7_554
N2 Fe1 Fe1 103.349(8) . 7_554
N1 Fe1 Fe1 160.184(7) 1_545 7_554
N1 Fe1 Fe1 45.615(7) 2_664 7_554
Fe1 Fe1 Fe1 60.301(8) 3_554 7_554
Fe1 Fe1 Fe1 109.102(10) 7 7_554
N2 Fe1 Fe1 103.349(8) 2_554 3
N2 Fe1 Fe1 45.130(3) . 3
N1 Fe1 Fe1 45.615(7) 1_545 3
N1 Fe1 Fe1 160.184(7) 2_664 3
Fe1 Fe1 Fe1 109.102(10) 3_554 3
Fe1 Fe1 Fe1 60.301(8) 7 3
Fe1 Fe1 Fe1 146.285(4) 7_554 3
N2 Fe1 Fe1 44.870(3) 2_554 8
N2 Fe1 Fe1 44.870(3) . 8
N1 Fe1 Fe1 90.344(7) 1_545 8
N1 Fe1 Fe1 135.615(7) 2_664 8
Fe1 Fe1 Fe1 59.849(4) 3_554 8
Fe1 Fe1 Fe1 90.0 7 8
Fe1 Fe1 Fe1 90.0 7_554 8
Fe1 Fe1 Fe1 59.849(4) 3 8
N2 Fe1 Fe1 44.870(3) 2_554 4
N2 Fe1 Fe1 44.870(3) . 4
N1 Fe1 Fe1 135.615(7) 1_545 4
N1 Fe1 Fe1 90.343(7) 2_664 4
Fe1 Fe1 Fe1 90.0 3_554 4
Fe1 Fe1 Fe1 59.849(4) 7 4
Fe1 Fe1 Fe1 59.849(4) 7_554 4
Fe1 Fe1 Fe1 90.0 3 4
Fe1 Fe1 Fe1 60.0 8 4
N2 Fe1 Fe1 161.216(14) 2_554 2_655
N2 Fe1 Fe1 91.056(6) . 2_655
N1 Fe1 Fe1 45.126(4) 1_545 2_655
N1 Fe1 Fe1 102.406(12) 2_664 2_655
Fe1 Fe1 Fe1 145.988(3) 3_554 2_655
Fe1 Fe1 Fe1 60.863(5) 7 2_655
Fe1 Fe1 Fe1 145.988(2) 7_554 2_655
Fe1 Fe1 Fe1 60.863(5) 3 2_655
Fe1 Fe1 Fe1 120.710(8) 8 2_655
Fe1 Fe1 Fe1 120.710(8) 4 2_655
N2 Fe1 Fe1 91.056(6) 2_554 2_654
N2 Fe1 Fe1 161.216(14) . 2_654
N1 Fe1 Fe1 102.406(12) 1_545 2_654
N1 Fe1 Fe1 45.126(4) 2_664 2_654
Fe1 Fe1 Fe1 60.863(5) 3_554 2_654
Fe1 Fe1 Fe1 145.988(3) 7 2_654
Fe1 Fe1 Fe1 60.863(5) 7_554 2_654
Fe1 Fe1 Fe1 145.988(3) 3 2_654
Fe1 Fe1 Fe1 120.710(8) 8 2_654
Fe1 Fe1 Fe1 120.710(8) 4 2_654
Fe1 Fe1 Fe1 107.728(18) 2_655 2_654
Fe1 N1 Fe1 179.313(14) 4 2_665
Fe1 N1 Fe1 90.743(4) 4 1_565
Fe1 N1 Fe1 89.748(7) 2_665 1_565
Fe1 N1 Fe1 89.748(7) 4 3_565
Fe1 N1 Fe1 90.743(4) 2_665 3_565
Fe1 N1 Fe1 88.770(13) 1_565 3_565
Fe1 N1 Fe1 90.743(4) 4 8_665
Fe1 N1 Fe1 88.770(13) 2_665 8_665
Fe1 N1 Fe1 90.743(4) 1_565 8_665
Fe1 N1 Fe1 179.313(14) 3_565 8_665
Fe1 N1 Fe1 88.770(13) 4 7
Fe1 N1 Fe1 90.743(4) 2_665 7
Fe1 N1 Fe1 179.313(14) 1_565 7
Fe1 N1 Fe1 90.743(4) 3_565 7
Fe1 N1 Fe1 89.748(7) 8_665 7
Fe1 N2 Fe1 180.000(15) 8 7
Fe1 N2 Fe1 89.740(7) 8 2
Fe1 N2 Fe1 90.260(7) 7 2
Fe1 N2 Fe1 89.740(7) 8 3
Fe1 N2 Fe1 90.260(7) 7 3
Fe1 N2 Fe1 90.260(7) 2 3
Fe1 N2 Fe1 90.260(7) 8 4
Fe1 N2 Fe1 89.740(7) 7 4
Fe1 N2 Fe1 89.740(7) 2 4
Fe1 N2 Fe1 180.0 3 4
Fe1 N2 Fe1 90.260(7) 8 .
Fe1 N2 Fe1 89.740(7) 7 .
Fe1 N2 Fe1 180.0 2 .
Fe1 N2 Fe1 89.740(7) 3 .
Fe1 N2 Fe1 90.260(7) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.9080(2) 2_554
Fe1 N2 1.9080(2) .
Fe1 N1 1.92438(13) 1_545
Fe1 N1 1.92438(13) 2_664
Fe1 Fe1 2.69214(18) 3_554
Fe1 Fe1 2.69213(18) 7
Fe1 Fe1 2.69213(18) 7_554
Fe1 Fe1 2.69213(18) 3
Fe1 Fe1 2.7044(5) 8
Fe1 Fe1 2.7044(5) 4
Fe1 Fe1 2.7155(3) 2_655
Fe1 Fe1 2.7155(3) 2_654
N1 Fe1 1.92439(13) 4
N1 Fe1 1.92439(13) 2_665
N1 Fe1 1.92438(13) 1_565
N1 Fe1 1.92438(13) 3_565
N1 Fe1 1.92438(13) 8_665
N1 Fe1 1.92438(13) 7
N2 Fe1 1.9080(2) 8
N2 Fe1 1.9080(2) 7
N2 Fe1 1.9080(2) 2
N2 Fe1 1.9080(2) 3
N2 Fe1 1.9080(2) 4
