#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/52/2215222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215222
loop_
_publ_author_name
'Bailey, Andrew S.'
'Gregory, Duncan H.'
'Hubberstey, Peter'
'Wilson, Claire'
_publ_section_title
;
 Crystal growth and redetermination of strontium nitride iodide,
 Sr₂NI
;
_journal_coeditor_code           MG2033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i177
_journal_page_last               i177
_journal_paper_doi               10.1107/S1600536807039797
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'I N Sr2'
_chemical_formula_sum            'I N Sr2'
_chemical_formula_weight         316.15
_chemical_name_common            'Strontium nitride iodide'
_chemical_name_systematic        'Distrontium nitride iodide'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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            3
_cell_length_a                   4.0049(6)
_cell_length_b                   4.0049(6)
_cell_length_c                   23.055(7)
_cell_measurement_reflns_used    340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      5.3
_cell_volume                     320.24(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction
'SAINT (Bruker, 2002) and SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'ATOMS (Dowty, 1998)'
_computing_publication_material
'enCIFer (Allen et al.,  2004) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            682
_diffrn_reflns_theta_full        24.85
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         5.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.991
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0608
_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)+(0.1578P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                163
_reflns_number_total             165
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            mg2033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2215222
_cod_database_fobs_code          2215222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
I I1 0.0000 0.0000 0.0000 0.0134(11) Uani d S 1
Sr Sr1 0.0000 0.0000 0.22397(11) 0.0095(10) Uani d S 1
N N1 0.0000 0.0000 0.5000 0.019(6) Uani d S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Sr1 I1 Sr1 25 13_444 180.00(6)
Sr1 I1 Sr1 25 25_445 71.65(5)
Sr1 I1 Sr1 13_444 25_445 108.35(5)
Sr1 I1 Sr1 25 13_554 108.35(5)
Sr1 I1 Sr1 13_444 13_554 71.65(5)
Sr1 I1 Sr1 25_445 13_554 180.00(6)
Sr1 I1 Sr1 25 13_544 108.35(5)
Sr1 I1 Sr1 13_444 13_544 71.65(5)
Sr1 I1 Sr1 25_445 13_544 108.35(5)
Sr1 I1 Sr1 13_554 13_544 71.65(5)
Sr1 I1 Sr1 25 25_455 71.65(5)
Sr1 I1 Sr1 13_444 25_455 108.35(5)
Sr1 I1 Sr1 25_445 25_455 71.65(5)
Sr1 I1 Sr1 13_554 25_455 108.35(5)
Sr1 I1 Sr1 13_544 25_455 180.00(6)
N1 Sr1 N1 13_444 13_554 97.52(6)
N1 Sr1 N1 13_444 13_544 97.52(6)
N1 Sr1 N1 13_554 13_544 97.52(6)
N1 Sr1 I1 13_444 7 162.27(8)
N1 Sr1 I1 13_554 7 94.14(2)
N1 Sr1 I1 13_544 7 94.14(2)
N1 Sr1 I1 13_444 7_445 94.14(2)
N1 Sr1 I1 13_554 7_445 162.27(8)
N1 Sr1 I1 13_544 7_445 94.14(2)
I1 Sr1 I1 7 7_445 71.65(5)
N1 Sr1 I1 13_444 7_455 94.14(2)
N1 Sr1 I1 13_554 7_455 94.14(2)
N1 Sr1 I1 13_544 7_455 162.27(8)
I1 Sr1 I1 7 7_455 71.65(5)
I1 Sr1 I1 7_445 7_455 71.65(5)
N1 Sr1 Sr1 13_444 25_445 48.76(3)
N1 Sr1 Sr1 13_554 25_445 101.45(10)
N1 Sr1 Sr1 13_544 25_445 48.76(3)
I1 Sr1 Sr1 7 25_445 141.004(11)
I1 Sr1 Sr1 7_445 25_445 96.29(3)
I1 Sr1 Sr1 7_455 25_445 141.003(11)
N1 Sr1 Sr1 13_444 25 101.45(10)
N1 Sr1 Sr1 13_554 25 48.76(3)
N1 Sr1 Sr1 13_544 25 48.76(3)
I1 Sr1 Sr1 7 25 96.29(3)
I1 Sr1 Sr1 7_445 25 141.004(11)
I1 Sr1 Sr1 7_455 25 141.003(11)
Sr1 Sr1 Sr1 25_445 25 69.54(9)
N1 Sr1 Sr1 13_444 25_455 48.76(3)
N1 Sr1 Sr1 13_554 25_455 48.76(3)
N1 Sr1 Sr1 13_544 25_455 101.45(10)
I1 Sr1 Sr1 7 25_455 141.003(11)
I1 Sr1 Sr1 7_445 25_455 141.003(11)
I1 Sr1 Sr1 7_455 25_455 96.29(3)
Sr1 Sr1 Sr1 25_445 25_455 69.54(9)
Sr1 Sr1 Sr1 25 25_455 69.54(9)
N1 Sr1 Sr1 13_444 1_445 41.24(3)
N1 Sr1 Sr1 13_554 1_445 138.76(3)
N1 Sr1 Sr1 13_544 1_445 90.0
I1 Sr1 Sr1 7 1_445 125.83(2)
I1 Sr1 Sr1 7_445 1_445 54.17(2)
I1 Sr1 Sr1 7_455 1_445 90.0
Sr1 Sr1 Sr1 25_445 1_445 55.23(4)
Sr1 Sr1 Sr1 25 1_445 124.77(4)
Sr1 Sr1 Sr1 25_455 1_445 90.0
N1 Sr1 Sr1 13_444 1_665 138.76(3)
N1 Sr1 Sr1 13_554 1_665 41.24(3)
N1 Sr1 Sr1 13_544 1_665 90.0
I1 Sr1 Sr1 7 1_665 54.17(2)
I1 Sr1 Sr1 7_445 1_665 125.83(2)
I1 Sr1 Sr1 7_455 1_665 90.0
Sr1 Sr1 Sr1 25_445 1_665 124.77(4)
Sr1 Sr1 Sr1 25 1_665 55.23(4)
Sr1 Sr1 Sr1 25_455 1_665 90.0
Sr1 Sr1 Sr1 1_445 1_665 180.00(15)
N1 Sr1 Sr1 13_444 1_455 41.24(3)
N1 Sr1 Sr1 13_554 1_455 90.0
N1 Sr1 Sr1 13_544 1_455 138.76(3)
I1 Sr1 Sr1 7 1_455 125.83(2)
I1 Sr1 Sr1 7_445 1_455 90.0
I1 Sr1 Sr1 7_455 1_455 54.17(2)
Sr1 Sr1 Sr1 25_445 1_455 90.0
Sr1 Sr1 Sr1 25 1_455 124.77(4)
Sr1 Sr1 Sr1 25_455 1_455 55.23(4)
Sr1 Sr1 Sr1 1_445 1_455 60.0
Sr1 Sr1 Sr1 1_665 1_455 120.0
Sr1 N1 Sr1 31_445 7 180.0
Sr1 N1 Sr1 31_445 31 97.52(6)
Sr1 N1 Sr1 7 31 82.48(6)
Sr1 N1 Sr1 31_445 7_445 82.48(6)
Sr1 N1 Sr1 7 7_445 97.52(6)
Sr1 N1 Sr1 31 7_445 180.0
Sr1 N1 Sr1 31_445 7_455 82.48(6)
Sr1 N1 Sr1 7 7_455 97.52(6)
Sr1 N1 Sr1 31 7_455 82.48(6)
Sr1 N1 Sr1 7_445 7_455 97.52(6)
Sr1 N1 Sr1 31_445 31_545 97.52(6)
Sr1 N1 Sr1 7 31_545 82.48(6)
Sr1 N1 Sr1 31 31_545 97.52(6)
Sr1 N1 Sr1 7_445 31_545 82.48(6)
Sr1 N1 Sr1 7_455 31_545 180.00(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 Sr1 25 3.421(2)
I1 Sr1 13_444 3.421(2)
I1 Sr1 25_445 3.421(2)
I1 Sr1 13_554 3.421(2)
I1 Sr1 13_544 3.421(2)
I1 Sr1 25_455 3.421(2)
Sr1 N1 13_444 2.6631(13)
Sr1 N1 13_554 2.6631(13)
Sr1 N1 13_544 2.6631(13)
Sr1 I1 7 3.421(2)
Sr1 I1 7_445 3.421(2)
Sr1 I1 7_455 3.421(2)
Sr1 Sr1 25_445 3.511(4)
Sr1 Sr1 25 3.511(4)
Sr1 Sr1 25_455 3.511(4)
Sr1 Sr1 1_445 4.0049(6)
Sr1 Sr1 1_665 4.0049(6)
Sr1 Sr1 1_455 4.0049(6)
N1 Sr1 31_445 2.6631(13)
N1 Sr1 7 2.6631(13)
N1 Sr1 31 2.6631(13)
N1 Sr1 7_445 2.6631(13)
N1 Sr1 7_455 2.6631(13)
N1 Sr1 31_545 2.6631(13)
