#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:40:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179388 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/85/4328598.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_4328598
loop_
_publ_author_name
'G. W. Chinthaka Silva'
'Charles B. Yeamans'
'Philppe F. Weck'
'John D. Hunn'
'Gary S. Cerefice'
'Alfred P. Sattelberger'
'Ken R. Czerwinski'
_publ_contact_author_address
;University of Nevada, Las Vegas
Harry Reid Center for Environmental Studies
Box 454009, 4505 Maryland Parkway
Las Vegas, NV 89154 USA            
;
_publ_contact_author_email       chinthaka.silva@gmail.com
_publ_contact_author_fax         865
_publ_contact_author_name        'G. W. Chinthaka Silva'
_publ_contact_author_phone       865
_publ_section_title
;
 Synthesis and Characterization of Th2N2(NH) Isomorphous to Th2N3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3332
_journal_page_last               3340
_journal_paper_doi               10.1021/ic300025b
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        Syn
_chemical_formula_analytical     'N3 Th2'
_chemical_formula_moiety         'N3 Th2'
_chemical_formula_structural     'N3 Th2'
_chemical_formula_sum            'N3 Th2'
_chemical_formula_weight         506.10
_chemical_name_common            'Thorium Nitride'
_chemical_name_systematic        ' Thorium Nitride'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_author_name               'G. W. Chinthaka SIlva'
_audit_creation_date             2012-01-04T13:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-01-04T13:12  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   3.8855(11)
_cell_length_b                   3.8855
_cell_length_c                   6.1846(18)
_cell_measurement_temperature    298
_cell_volume                     80.86(3)
_computing_data_collection       'PANalytical X'Pert HighScore Plus'
_computing_structure_refinement  GSAS
_computing_structure_solution    GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD Diffractometer'
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_source                   'Sealed Tube'
_diffrn_source_target            Cu
_diffrn_source_type              K\a
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    10.393
_pd_block_id
2012-01-04T13:12|TH2N3|._W._Chinthaka_SIlva|Overall
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  Yellow
_pd_char_particle_morphology     Plate-like
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        80.034
_pd_meas_2theta_range_min        10.002
_pd_meas_number_of_points        8755
_pd_meas_scan_method             step
_pd_phase_name                   Th2N3
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        80.034
_pd_proc_2theta_range_min        10.002
_pd_proc_info_datetime           2012-01-04T13:12:09
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 21 terms.
 Shifted Chebyshev function of 1st kind
      1:    90.2665     2:   -75.7756     3:    42.8352     4:   -19.0491    
      5:    14.4794     6:   -8.58251     7:    4.46944     8:   -1.80520    
      9:   0.169171    10:    1.86496    11:  -7.188720E-0212:   -1.29012    
     13:   0.480094    14:    1.19712    15:  -0.432473    16:  -0.379752    
     17:   0.587620    18:  -0.964277    19:   4.773930E-0220:  -0.138757    
     21:  -0.722508    
;
_pd_proc_ls_prof_R_factor        0.0751
_pd_proc_ls_prof_wR_expected     0.1046
_pd_proc_ls_prof_wR_factor       0.0994
_pd_proc_number_of_points        8755
_refine_ls_goodness_of_fit_all   0.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12032
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.210
_reflns_d_resolution_low         6.185
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -4
_reflns_number_total             29
_cod_data_source_file            ic300025b_si_001.cif
_cod_data_source_block           TH2N3_overall
_cod_original_cell_volume        80.86(4)
_cod_database_code               4328598
_cod_database_fobs_code          4328598
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z
5 -y,-x,+z
6 +x,x-y,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 x-y,-y,-z
-5 +y,+x,-z
-6 -x,y-x,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Th TH1 0.3333 0.6667 0.24168 1.0 Uiso 0.02954 2
N N2 0.0 0.0 0.0 1.0 Uiso 0.02975 1
N N3 0.3333 0.6667 0.64973 1.0 Uiso 0.02981 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Th 0.000 0.000 35.5645 0.56336 23.4219 3.46204 12.7473 17.8309 4.80703 99.1722
13.4314 International_Tables_Vol_C
N 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260
-11.529 International_Tables_Vol_C
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
_geom_angle_publ_flag
N3 TH1 N3 73.332(6) 1_555 -1_566 n
N3 TH1 N3 73.337(6) 1_555 -1_666 n
N3 TH1 N3 73.332(6) 1_555 -1_676 n
N3 TH1 N3 112.117(6) -1_566 -1_666 n
N3 TH1 N3 112.140(6) -1_566 -1_676 n
N3 TH1 N3 112.117(6) -1_666 -1_676 n
TH1 N3 TH1 106.668(6) 1_555 -1_566 n
TH1 N3 TH1 106.663(6) 1_555 -1_666 n
TH1 N3 TH1 106.668(6) 1_555 -1_676 n
TH1 N3 TH1 112.117(6) -1_566 -1_666 n
TH1 N3 TH1 112.140(6) -1_566 -1_676 n
TH1 N3 TH1 112.117(6) -1_666 -1_676 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
TH1 N2 2.6957(6) 1_555 n
TH1 N2 2.6955(6) 1_565 n
TH1 N2 2.6957(6) 1_665 n
TH1 N3 2.5237(7) 1_555 n
TH1 N3 2.3415(6) -1_566 n
TH1 N3 2.3421(6) -1_666 n
TH1 N3 2.3415(6) -1_676 n
N2 TH1 2.6957(6) 1_445 n
N2 TH1 2.6955(6) 1_545 n
N2 TH1 2.6957(6) 1_555 n
N2 TH1 2.6957(6) -1_555 n
N2 TH1 2.6955(6) -1_565 n
N2 TH1 2.6957(6) -1_665 n
N3 TH1 2.5237(7) 1_555 n
N3 TH1 2.3415(6) -1_566 n
N3 TH1 2.3421(6) -1_666 n
N3 TH1 2.3415(6) -1_676 n
loop_
_pd_phase_id
_pd_phase_block_id
_pd_phase_mass_%
_pd_proc_ls_profile_function
_pd_proc_ls_peak_cutoff
1 2012-01-04T13:12|TH2N3_phase1|._W._Chinthaka_SIlva|| 84.74(6)
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
0.00500
