# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_03_publ
_database_code_depnum_ccdc_archive 'CCDC 1992392'
loop_
_audit_author_name
_audit_author_address
sfca
;USTC
China
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;

_pd_block_id                     2019-07-09T22:01|03|sfca|Overall

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2019-07-09T22:01

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #

_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
_exptl_crystal_colour            black
_cell_measurement_temperature    293
_exptl_crystal_description       block
_diffrn_measurement_device_type  diffractometer
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54182
_pd_meas_2theta_range_min        10
_pd_meas_2theta_range_max        90

_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_gt          0.0186
_refine_ls_R_factor_all          0.0443
_refine_ls_wR_factor_ref         0.0298
_refine_ls_goodness_of_fit_all   1.26
_pd_proc_ls_prof_wR_factor       0.0247


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

# 8. Phase information from GSAS

_pd_phase_name                   'from C:/Users/Administrator/Desktop/1.cif'
_cell_length_a                   3.95554(5)
_cell_length_b                   3.95554
_cell_length_c                   8.24623(18)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     129.0230(30)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,x,z
3 1/2-x,1/2-y,z
4 y,1/2-x,z
5 1/2+x,-y,-z
6 -x,1/2+y,-z
7 1/2+y,1/2+x,-z
8 -y,-x,-z
9 -x,-y,-z
10 1/2+y,-x,-z
11 1/2+x,1/2+y,-z
12 -y,1/2+x,-z
13 1/2-x,y,z
14 x,1/2-y,z
15 1/2-y,1/2-x,z
16 y,x,z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Sm Sm1 0.25 0.25 0.13964 1.0 Uiso 0.02446 2
Co Co1 0.75 0.25 0.5 1.0 Uiso 0.02669 2
As As1 0.25 0.25 0.65602 1.0 Uiso 0.0246 2
F F1 0.75 0.25 0.0 1.0 Uiso 0.0256 2

loop_
_atom_type_symbol
_atom_type_number_in_cell
Sm 2.0
Co 2.0
As 2.0
F- 2.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'As Co F Sm'
_chemical_formula_weight         303.250
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

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
Sm1 Sm1 3.95554(5) . 1_455 N
Sm1 Sm1 3.95554(5) . 1_545 N
Sm1 Sm1 3.95554(5) . 1_565 N
Sm1 Sm1 3.95554(5) . 1_655 N
Sm1 Sm1 3.62311(4) . -1_555 N
Sm1 Sm1 3.62311(4) . -1_565 N
Sm1 Sm1 3.62311(4) . -1_655 N
Sm1 Sm1 3.62311(4) . -1_665 N
Sm1 As1 3.26535(4) . -1_556 N
Sm1 As1 3.26535(4) . -1_566 N
Sm1 As1 3.26535(4) . -1_656 N
Sm1 As1 3.26535(4) . -1_666 N
Sm1 F1 2.288560(30) . 1_455 N
Sm1 F1 2.288560(30) . 1_555 N
Sm1 F1 2.288560(30) . 2_545 N
Sm1 F1 2.288560(30) . 2_555 N
Co1 Co1 2.79699(4) . 2_545 N
Co1 Co1 2.79699(4) . 2_555 N
Co1 Co1 2.79699(4) . 2_645 N
Co1 Co1 2.79699(4) . 2_655 N
Co1 As1 2.359420(30) . 1_555 N
Co1 As1 2.359420(30) . 1_655 N
Co1 As1 2.359420(30) . -1_656 N
Co1 As1 2.359420(30) . -1_666 N
As1 Sm1 3.26535(4) . -1_556 N
As1 Sm1 3.26535(4) . -1_566 N
As1 Sm1 3.26535(4) . -1_656 N
As1 Sm1 3.26535(4) . -1_666 N
As1 Co1 2.359420(30) . 1_455 N
As1 Co1 2.359420(30) . 1_555 N
As1 Co1 2.359420(30) . 2_545 N
As1 Co1 2.359420(30) . 2_555 N
F1 Sm1 2.288560(30) . 1_555 N
F1 Sm1 2.288560(30) . 1_655 N
F1 Sm1 2.288560(30) . -1_655 N
F1 Sm1 2.288560(30) . -1_665 N

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
F1 Sm1 F1 119.5825(13) 1_455 . 1_555 N
F1 Sm1 F1 75.3353(6) 1_455 . 2_545 N
F1 Sm1 F1 75.3353(6) 1_455 . 2_555 N
F1 Sm1 F1 75.3353(6) 1_555 . 2_545 N
F1 Sm1 F1 75.3353(6) 1_555 . 2_555 N
F1 Sm1 F1 119.5825(13) 2_545 . 2_555 N
As1 Co1 As1 113.9105(13) 1_555 . 1_655 N
As1 Co1 As1 107.2982(6) 1_555 . -1_656 N
As1 Co1 As1 107.2982(6) 1_555 . -1_666 N
As1 Co1 As1 107.2982(6) 1_655 . -1_656 N
As1 Co1 As1 107.2982(6) 1_655 . -1_666 N
As1 Co1 As1 113.9105(13) -1_656 . -1_666 N
Co1 As1 Co1 113.9105(13) 1_455 . 1_555 N
Co1 As1 Co1 72.7018(6) 1_455 . 2_545 N
Co1 As1 Co1 72.7018(6) 1_455 . 2_555 N
Co1 As1 Co1 72.7018(6) 1_555 . 2_545 N
Co1 As1 Co1 72.7018(6) 1_555 . 2_555 N
Co1 As1 Co1 113.9105(13) 2_545 . 2_555 N
Sm1 F1 Sm1 119.5825(13) 1_555 . 1_655 N
Sm1 F1 Sm1 104.6647(6) 1_555 . -1_655 N
Sm1 F1 Sm1 104.6647(6) 1_555 . -1_665 N
Sm1 F1 Sm1 104.6647(6) 1_655 . -1_655 N
Sm1 F1 Sm1 104.6647(6) 1_655 . -1_665 N
Sm1 F1 Sm1 119.5825(13) -1_655 . -1_665 N
