# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_publication_text
_database_code_depnum_ccdc_archive 'CCDC 1892392'
loop_
_audit_author_name
_audit_author_address
'Xiaoming Wang'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

#==============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_formula_moiety         'Ca8 Mg7 N22 Si9'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight         1051.84
_chemical_formula_sum            'Ca8 Mg7 N22 Si9'
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
#==============================================================================

# 4. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Tetragonal
_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 42/n m c'
_symmetry_space_group_name_hall  'P 4n 2n -1n'
_symmetry_int_tables_number      137
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, y+1/2, -z+1/2 '
'-y, -x, -z '
'-y, x, -z '
'-y+1/2, -x+1/2, z+1/2 '
'-y+1/2, x+1/2, z+1/2 '
'y, -x, -z '
'y, x, -z '
'y+1/2, -x+1/2, z+1/2 '
'y+1/2, x+1/2, z+1/2 '
'x, -y, z '
'-x, -y, z '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, y+1/2, -z+1/2 '

_cell_length_a                   7.3469(6)
_cell_length_b                   7.3469(6)
_cell_length_c                   10.3298(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     557.57(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    297
_exptl_crystal_density_diffrn    3.133
_exptl_absorpt_coefficient_mu    23.711
_cell_special_details            
; ?
;

#==============================================================================

# 5. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;
_pd_char_colour                  yellow
_diffrn_ambient_temperature      297
_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Cu K\a~1~~2~'
# The following six items are used for angular dispersive measurements only.
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
_diffrn_source_target            Cu
_diffrn_measurement_device_type  'Rigaku MiniFlex 600'
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        11001
_pd_meas_2theta_range_min        10
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_inc        0.01

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

#==============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     PVII
_pd_proc_ls_background_function  '20 Legendre polynoms'

_pd_proc_ls_prof_R_factor        2.33
_pd_proc_ls_prof_wR_factor       3.09
_pd_proc_ls_prof_wR_expected     2.47
_refine_ls_R_I_expected          ?
_refine_ls_R_Fsqd_factor         ?
_refine_ls_R_factor_all          3.11

_refine_special_details          
; ?
;

_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/[Yi]
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.25



#==============================================================================

#==============================================================================
# 6. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ca1 Ca+2 8 0 0.2458(6) 0.2386(5) 1 2.22(19)
Si1 Si+4 8 0.2728(16) 0 0.0768(10) 1 0.001
Mg1 Mg+2 8 0.24993(17) 0 0.43379(14) 0.875 0.002
N1 N 8 0.2452(19) 0 0.2409(9) 1 0.002
N2 N 2 0 0 0.5 1 0.036
N3 N 4 0.5 0 0.0300(15) 1 0.024
N4 N 8 0.1997(8) 0.1997(14) 0 1 0.016
Si2 Si 8 0.24993(17) 0 0.43379(14) 0.125 0.001


# Note: if the displacement parameters were refined anisotropically 
# the U matrices should be given as for single-crystal studies.

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
? ? ? ? ? ? ? ?

#==============================================================================

# 7. MOLECULAR GEOMETRY

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ca1 N1 2.551(3) ? ? ?
Ca1 N4 2.889(4) . . .
Si1 N1 1.70720(10) . . .
Si1 N3 1.73780(10) . . .
Si1 N4 1.75220(10) . . .
Mg1 N2 1.95945 . . .
Mg1 N1 1.99283 . . .
Si2 N2 1.95945 . . .
Si2 N1 1.99283 . . .


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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

N1 Ca1 N1 89.84(13) ? ? ? ?
N1 Ca1 N1 64.28(8) . . . .
N1 Si1 N3 113.0(9) . . . .
N3 Si1 N4 99.7(5) . . . .
N4 Si1 N4 114.402 . . . .
N2 Mg1 N1 109.43 . . . .
N4 Mg1 N4 92.648 . . . .
N2 Si2 N1 109.43 . . . .
N4 Si2 N4 92.648 . . . .
