#------------------------------------------------------------------------------
#$Date: 2018-01-23 13:43:58 +0100 (mar 23 de ene de 2018) $
#$Revision: 205493 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/26/4002686.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_4002686
loop_
_publ_author_name
'Leano, Julius'
'Lin, Shing-Ying'
'Mahlik, Sebastian'
'Grinberg, Marek'
'Liang, Chaolun'
'Zhou, Wuzong'
'Molokeev, Maxim'
'Atuchin, Victor'
'Tsai, Yi-Ting'
'Lin, Cun Che'
'Sheu, Hwo-Shuenn'
'Liu, Ru-Shi'
_publ_section_title
;
 Green Light-excitable Ce-doped Nitridomagnesoaluminate Sr[Mg2Al2N4]
 Phosphor for White Light-emitting Diodes
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6822
_journal_page_last               6825
_journal_paper_doi               10.1021/acs.chemmater.6b03442
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'Al3.94 Ce0.03 Mg4.06 N8, 1.97(Sr)'
_chemical_formula_sum            'Al3.94 Ce0.03 Mg4.06 N8 Sr1.97'
_chemical_formula_weight         493.88
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.176483(76)
_cell_length_b                   8.176483(76)
_cell_length_c                   3.357540(36)
_cell_measurement_reflns_used    160
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.287
_cell_volume                     224.468(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
synchrotron
;
_diffrn_radiation_monochromator
;
none
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
synchrotron
;
_exptl_absorpt_coefficient_mu    11.383
_exptl_crystal_density_diffrn    3.654
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        53.48028
_pd_meas_2theta_range_min        4.57468
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        0.692
_pd_proc_ls_prof_wR_expected     4.065
_pd_proc_ls_prof_wR_factor       1.073
_pd_proc_number_of_points        2445.28
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   0.264
_refine_ls_R_I_factor            0.745
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            SrMg2Al2N4_Ce.cif
_cod_data_source_block           a
_cod_original_cell_volume        224.4679(48)
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum
;
Al3.94 Ce0.03 Mg4.06 N8 Sr1.97
;
_cod_database_code               4002686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Sr Sr 0 0 0 0.985 0.597(34)
Ce Ce 0 0 0 0.015 0.597(34)
Al Al 0.18191(23) 0.36458(22) 0 0.492(99) 0.226(75)
Mg Mg 0.18191(23) 0.36458(22) 0 0.508(99) 0.226(75)
N N 0.40237(51) 0.23738(49) 0 1 1.26(15)
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
0.68863 1.0000
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
N Sr N 72.47(13) 5_445 5_444
N Sr N 69.55(14) 5_445 7_545
N Ce N 72.47(13) 5_445 5_444
N Ce N 69.55(14) 5_445 7_545
N Al N 106.7(21) 1_555 4_565
N Al N 95.18(15) 1_555 6_555
N Al N 119.08(22) 4_565 6_555
N Al N 114.41(15) 6_555 6_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr N 2.8401(33) 5_445
Ce N 2.8401(33) 5_445
Al N 2.0811(45) .
Al N 1.9588(46) 4_565
Al N 1.9970(24) 6_555
Mg N 2.0811(45) .
Mg N 1.9588(46) 4_565
Mg N 1.9970(24) 6_555
