#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208132.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_7208132
loop_
_publ_author_name
'Wang, Liangbiao'
'Tang, Kaibin'
'Zhu, Yongchun'
'Li, Qianwen'
'Zhu, Baichuan'
'Wang, LianCheng'
'Si, Lulu'
'Qian, Yitai'
_publ_section_title
;
 Solid state synthesis of a new ternary nitride MgMoN2 nanosheets and
 micromeshes
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              14559
_journal_paper_doi               10.1039/c2jm30844d
_journal_volume                  22
_journal_year                    2012
_chemical_formula_iupac          'Mg Mo N2'
_chemical_formula_structural     'Mg Mo N2'
_chemical_formula_sum            'Mg Mo N2'
_chemical_formula_weight         148.26
_chemical_name_systematic
;
Potassium Lanthanum Titanate
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   2.91081
_cell_length_b                   2.91081
_cell_length_c                   10.55029
_cell_measurement_temperature    298
_cell_volume                     77.415
_computing_cell_refinement
'FULLPROF (J. Rodriguez-Carvajal,2000)'
_computing_data_collection       'X'pert Data Collector (PANalytical,2003)'
_computing_data_reduction        'X'pert Data Collector'
_computing_molecular_graphics
'DIAMOND (Brandenburg, K.,1999.DIAMOND. Crystal Impact GbR, Bonn, Germany.)'
_computing_publication_material  'publCIF (Westrip,2010)'
_computing_structure_refinement  FULLPROF
_computing_structure_solution
;
coordinates taken from an isotypic compound (Kenji Toda et
al.,1996b)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_measurement_method       'thin-slice ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  black
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        129.990
_pd_meas_2theta_range_min        10.004
_pd_meas_number_of_points        7059
_pd_meas_scan_method             cont
_pd_phase_name                   MgMoN2
_pd_prep_temperature             973
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        129.990
_pd_proc_2theta_range_min        10.004
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_R_factor        0.143
_pd_proc_ls_prof_wR_expected     0.0196
_pd_proc_ls_prof_wR_factor       0.147
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0677P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c2jm30844d.txt
_cod_data_source_block           MgMoN2
_cod_depositor_comments
;
The following automatic conversions were performed:
'__pd_phase_name' tag replaced with '_pd_phase_name'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (96 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        77.4453
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               7208132
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z+1/2
3 -y,x-y,+z
4 -x,-y,+z+1/2
5 y-x,-x,+z
6 +y,y-x,+z+1/2
7 y-x,+y,+z
8 -x,y-x,+z+1/2
9 -y,-x,+z
10 x-y,-y,+z+1/2
11 +x,x-y,+z
12 +y,+x,+z+1/2
-1 -x,-y,-z
-2 y-x,-x,-z+1/2
-3 +y,y-x,-z
-4 +x,+y,-z+1/2
-5 x-y,+x,-z
-6 -y,x-y,-z+1/2
-7 x-y,-y,-z
-8 +x,x-y,-z+1/2
-9 +y,+x,-z
-10 y-x,+y,-z+1/2
-11 -x,y-x,-z
-12 -y,-x,-z+1/2
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_B_iso_or_equiv
_atom_site_symmetry_multiplicity
Mg MG1 0.0 0.0 0.0 1.0 Biso 2.63985 2
Mo MO2 0.33333 0.66667 0.75 1.0 Biso 0.64004 2
N N3 0.33333 0.66667 0.13840 1.0 Biso 0.01000 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg 2.0 0.000 0.000 International_Tables_Vol_C
Mo 2.0 0.000 0.000 International_Tables_Vol_C
N 4.0 0.000 0.000 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
MG1 MG1 MG1 60.0 1_445 1_455 n
MG1 MG1 MG1 60.0 1_445 1_545 n
MG1 MG1 MG1 120.0 1_445 1_565 n
MG1 MG1 MG1 120.0 1_445 1_655 n
MG1 MG1 MG1 180.0 1_445 1_665 n
MG1 MG1 N3 49.176 1_445 1_445 n
MG1 MG1 N3 90.0 1_445 1_545 n
MG1 MG1 N3 130.824 1_445 1_555 n
MG1 MG1 N3 49.176 1_445 -1_555 n
MG1 MG1 N3 90.0 1_445 -1_565 n
MG1 MG1 N3 130.824 1_445 -1_665 n
MG1 MG1 MG1 120.0 1_455 1_545 n
MG1 MG1 MG1 60.0 1_455 1_565 n
MG1 MG1 MG1 180.0 1_455 1_655 n
MG1 MG1 MG1 120.0 1_455 1_665 n
MG1 MG1 N3 49.176 1_455 1_445 n
MG1 MG1 N3 130.824 1_455 1_545 n
MG1 MG1 N3 90.0 1_455 1_555 n
MG1 MG1 N3 90.0 1_455 -1_555 n
MG1 MG1 N3 49.176 1_455 -1_565 n
MG1 MG1 N3 130.824 1_455 -1_665 n
MG1 MG1 MG1 180.0 1_545 1_565 n
MG1 MG1 MG1 60.0 1_545 1_655 n
MG1 MG1 MG1 120.0 1_545 1_665 n
MG1 MG1 N3 90.0 1_545 1_445 n
MG1 MG1 N3 49.176 1_545 1_545 n
MG1 MG1 N3 130.824 1_545 1_555 n
MG1 MG1 N3 49.176 1_545 -1_555 n
MG1 MG1 N3 130.824 1_545 -1_565 n
MG1 MG1 N3 90.0 1_545 -1_665 n
MG1 MG1 MG1 120.0 1_565 1_655 n
MG1 MG1 MG1 60.0 1_565 1_665 n
MG1 MG1 N3 90.0 1_565 1_445 n
MG1 MG1 N3 130.824 1_565 1_545 n
MG1 MG1 N3 49.176 1_565 1_555 n
MG1 MG1 N3 130.824 1_565 -1_555 n
MG1 MG1 N3 49.176 1_565 -1_565 n
MG1 MG1 N3 90.0 1_565 -1_665 n
MG1 MG1 MG1 60.0 1_655 1_665 n
MG1 MG1 N3 130.824 1_655 1_445 n
MG1 MG1 N3 49.176 1_655 1_545 n
MG1 MG1 N3 90.0 1_655 1_555 n
MG1 MG1 N3 90.0 1_655 -1_555 n
MG1 MG1 N3 130.824 1_655 -1_565 n
MG1 MG1 N3 49.176 1_655 -1_665 n
MG1 MG1 N3 130.824 1_665 1_445 n
MG1 MG1 N3 90.0 1_665 1_545 n
MG1 MG1 N3 49.176 1_665 1_555 n
MG1 MG1 N3 130.824 1_665 -1_555 n
MG1 MG1 N3 90.0 1_665 -1_565 n
MG1 MG1 N3 49.176 1_665 -1_665 n
N3 MG1 N3 81.648 1_445 1_545 n
N3 MG1 N3 81.648 1_445 1_555 n
N3 MG1 N3 98.352 1_445 -1_555 n
N3 MG1 N3 98.352 1_445 -1_565 n
N3 MG1 N3 179.9802 1_445 -1_665 n
N3 MG1 N3 81.648 1_545 1_555 n
N3 MG1 N3 98.352 1_545 -1_555 n
N3 MG1 N3 179.9802 1_545 -1_565 n
N3 MG1 N3 98.352 1_545 -1_665 n
N3 MG1 N3 180.0 1_555 -1_555 n
N3 MG1 N3 98.352 1_555 -1_565 n
N3 MG1 N3 98.352 1_555 -1_665 n
N3 MG1 N3 81.648 -1_555 -1_565 n
N3 MG1 N3 81.648 -1_555 -1_665 n
N3 MG1 N3 81.648 -1_565 -1_665 n
N3 MO2 N3 90.351 2_555 2_655 n
N3 MO2 N3 90.351 2_555 2_665 n
N3 MO2 N3 70.305 2_555 -1_566 n
N3 MO2 N3 131.655 2_555 -1_666 n
N3 MO2 N3 131.655 2_555 -1_676 n
N3 MO2 N3 90.351 2_655 2_665 n
N3 MO2 N3 131.655 2_655 -1_566 n
N3 MO2 N3 70.305 2_655 -1_666 n
N3 MO2 N3 131.655 2_655 -1_676 n
N3 MO2 N3 131.655 2_665 -1_566 n
N3 MO2 N3 131.655 2_665 -1_666 n
N3 MO2 N3 70.305 2_665 -1_676 n
N3 MO2 N3 90.351 -1_566 -1_666 n
N3 MO2 N3 90.351 -1_566 -1_676 n
N3 MO2 N3 90.351 -1_666 -1_676 n
MG1 N3 MG1 81.648 1_555 1_565 n
MG1 N3 MG1 81.648 1_555 1_665 n
MG1 N3 MO2 93.854 1_555 2_554 n
MG1 N3 MO2 93.854 1_555 2_654 n
MG1 N3 MO2 174.029 1_555 2_664 n
MG1 N3 MG1 81.648 1_565 1_665 n
MG1 N3 MO2 93.854 1_565 2_554 n
MG1 N3 MO2 174.029 1_565 2_654 n
MG1 N3 MO2 93.854 1_565 2_664 n
MG1 N3 MO2 174.029 1_665 2_554 n
MG1 N3 MO2 93.854 1_665 2_654 n
MG1 N3 MO2 93.854 1_665 2_664 n
MO2 N3 MO2 90.351 2_554 2_654 n
MO2 N3 MO2 90.351 2_554 2_664 n
MO2 N3 MO2 90.351 2_654 2_664 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
MG1 MG1 2.9108 1_445 n
MG1 MO2 3.1275 1_444 n
MG1 N3 2.2263 1_445 n
MO2 MG1 3.1275 1_556 n
MO2 MO2 2.9108 1_445 n
MO2 N3 2.0520 2_555 n
N3 MG1 2.2263 1_555 n
N3 MO2 2.0520 2_554 n
loop_
_pd_proc_wavelength
1.540600
1.544430
