# Electronic Supplementary Material (ESI) for ChemComm.
# 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_SrOCuBiSe2
_database_code_depnum_ccdc_archive 'CCDC 1869074'
loop_
_audit_author_name
_audit_author_address
SrOCuBiSe2
;Shanghai Institute of Ceramics?Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-08 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_chemical_name_systematic        SrOCuBiSe2
_chemical_name_common            ?
_chemical_formula_moiety         'Bi Cu O Se2, Sr'
_chemical_formula_sum            'Bi Cu O Se2 Sr'
_chemical_formula_iupac          ?
_chemical_formula_weight         534.06

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.6529(5)
_cell_length_b                   4.0559(3)
_cell_length_c                   9.1405(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.758(2)
_cell_angle_gamma                90
_cell_volume                     259.67(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2957
_cell_measurement_theta_min      2.4342
_cell_measurement_theta_max      27.4271
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    6.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452

_exptl_absorpt_coefficient_mu    61.949
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_T_max  0.711

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            3234
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_theta_min         5.81
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             516
_reflns_number_gt                501
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1093
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_number_reflns         516
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.232
_refine_diff_density_min         -2.161
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  ?

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi01 0.60919(7) 1.25 0.70314(5) 0.0397(4) Uani d T P S 1 . .
Sr Sr2 0.85222(19) 0.75 1.09067(17) 0.0386(4) Uani d T P S 1 . .
Se Se03 0.1330(2) 0.25 0.37230(18) 0.0396(4) Uani d T P S 1 . .
Se Se04 0.4188(2) 0.75 0.79739(16) 0.0398(4) Uani d T P S 1 . .
Cu Cu05 0.1380(3) 0.75 0.5372(2) 0.0501(6) Uani d T P S 1 . .
O O006 0.8306(14) 1.25 0.9285(11) 0.0393(19) Uani d T P S 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi01 O006 . 2.075(10) ?
Bi01 Se04 . 2.8264(12) ?
Bi01 Se04 1_565 2.8264(12) ?
Bi01 Se03 3_676 3.0947(12) ?
Bi01 Se03 3_666 3.0947(12) ?
Bi01 Sr2 3_777 3.7791(15) ?
Bi01 Sr2 . 3.8485(12) ?
Bi01 Sr2 1_565 3.8485(12) ?
Sr2 O006 . 2.478(5) ?
Sr2 O006 1_545 2.478(5) ?
Sr2 O006 3_777 2.503(10) ?
Sr2 Se03 1_666 3.3014(16) ?
Sr2 Se03 1_656 3.3014(16) ?
Sr2 Se04 . 3.320(2) ?
Sr2 Se04 3_667 3.3425(19) ?
Sr2 Se04 3_677 3.3425(19) ?
Sr2 Cu05 1_656 3.775(2) ?
Se03 Cu05 1_545 2.5178(13) ?
Se03 Cu05 . 2.5178(13) ?
Se03 Cu05 3_566 2.523(2) ?
Se04 Cu05 . 2.481(2) ?
Cu05 Cu05 3_566 2.807(3) ?
Cu05 Cu05 3_576 2.807(3) ?

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
_geom_angle_publ_flag
O006 Bi01 Se04 . . 90.71(18) ?
O006 Bi01 Se04 . 1_565 90.71(18) ?
Se04 Bi01 Se04 . 1_565 91.70(5) ?
O006 Bi01 Se03 . 3_676 83.24(19) ?
Se04 Bi01 Se03 . 3_676 172.43(4) ?
Se04 Bi01 Se03 1_565 3_676 92.92(3) ?
O006 Bi01 Se03 . 3_666 83.24(19) ?
Se04 Bi01 Se03 . 3_666 92.92(3) ?
Se04 Bi01 Se03 1_565 3_666 172.43(4) ?
Se03 Bi01 Se03 3_676 3_666 81.89(4) ?
O006 Bi01 Sr2 . 3_777 38.2(3) ?
Se04 Bi01 Sr2 . 3_777 116.14(4) ?
Se04 Bi01 Sr2 1_565 3_777 116.14(4) ?
Se03 Bi01 Sr2 3_676 3_777 56.36(3) ?
Se03 Bi01 Sr2 3_666 3_777 56.36(3) ?
O006 Bi01 Sr2 . . 35.65(11) ?
Se04 Bi01 Sr2 . . 57.23(3) ?
Se04 Bi01 Sr2 1_565 . 102.41(3) ?
Se03 Bi01 Sr2 3_676 . 115.81(3) ?
Se03 Bi01 Sr2 3_666 . 75.21(3) ?
Sr2 Bi01 Sr2 3_777 . 61.01(3) ?
O006 Bi01 Sr2 . 1_565 35.65(11) ?
Se04 Bi01 Sr2 . 1_565 102.41(3) ?
Se04 Bi01 Sr2 1_565 1_565 57.23(3) ?
Se03 Bi01 Sr2 3_676 1_565 75.21(3) ?
Se03 Bi01 Sr2 3_666 1_565 115.81(3) ?
Sr2 Bi01 Sr2 3_777 1_565 61.02(3) ?
Sr2 Bi01 Sr2 . 1_565 63.60(2) ?
O006 Sr2 O006 . 1_545 109.9(3) ?
O006 Sr2 O006 . 3_777 77.9(3) ?
O006 Sr2 O006 1_545 3_777 77.9(3) ?
O006 Sr2 Se03 . 1_666 80.17(19) ?
O006 Sr2 Se03 1_545 1_666 146.6(2) ?
O006 Sr2 Se03 3_777 1_666 73.13(17) ?
O006 Sr2 Se03 . 1_656 146.6(2) ?
O006 Sr2 Se03 1_545 1_656 80.17(19) ?
O006 Sr2 Se03 3_777 1_656 73.13(17) ?
Se03 Sr2 Se03 1_666 1_656 75.80(4) ?
O006 Sr2 Se04 . . 73.3(2) ?
O006 Sr2 Se04 1_545 . 73.3(2) ?
O006 Sr2 Se04 3_777 . 128.7(2) ?
Se03 Sr2 Se04 1_666 . 138.96(3) ?
Se03 Sr2 Se04 1_656 . 138.96(3) ?
O006 Sr2 Se04 . 3_667 141.2(2) ?
O006 Sr2 Se04 1_545 3_667 77.67(19) ?
O006 Sr2 Se04 3_777 3_667 139.50(8) ?
Se03 Sr2 Se04 1_666 3_667 115.04(5) ?
Se03 Sr2 Se04 1_656 3_667 71.21(3) ?
Se04 Sr2 Se04 . 3_667 72.89(4) ?
O006 Sr2 Se04 . 3_677 77.67(19) ?
O006 Sr2 Se04 1_545 3_677 141.2(2) ?
O006 Sr2 Se04 3_777 3_677 139.50(8) ?
Se03 Sr2 Se04 1_666 3_677 71.21(3) ?
Se03 Sr2 Se04 1_656 3_677 115.04(5) ?
Se04 Sr2 Se04 . 3_677 72.89(4) ?
Se04 Sr2 Se04 3_667 3_677 74.70(5) ?
O006 Sr2 Cu05 . 1_656 121.11(19) ?
O006 Sr2 Cu05 1_545 1_656 121.11(19) ?
O006 Sr2 Cu05 3_777 1_656 85.4(2) ?
Se03 Sr2 Cu05 1_666 1_656 41.00(3) ?
Se03 Sr2 Cu05 1_656 1_656 41.00(3) ?
Se04 Sr2 Cu05 . 1_656 145.91(5) ?
Se04 Sr2 Cu05 3_667 1_656 80.20(4) ?
Se04 Sr2 Cu05 3_677 1_656 80.20(4) ?
O006 Sr2 Bi01 . 3_777 95.4(2) ?
O006 Sr2 Bi01 1_545 3_777 95.4(2) ?
O006 Sr2 Bi01 3_777 3_777 30.8(2) ?
Se03 Sr2 Bi01 1_666 3_777 51.29(3) ?
Se03 Sr2 Bi01 1_656 3_777 51.29(3) ?
Se04 Sr2 Bi01 . 3_777 159.51(4) ?
Se04 Sr2 Bi01 3_667 3_777 122.28(4) ?
Se04 Sr2 Bi01 3_677 3_777 122.28(4) ?
Cu05 Sr2 Bi01 1_656 3_777 54.57(4) ?
O006 Sr2 Bi01 . 1_545 89.41(18) ?
O006 Sr2 Bi01 1_545 1_545 29.2(2) ?
O006 Sr2 Bi01 3_777 1_545 93.33(18) ?
Se03 Sr2 Bi01 1_666 1_545 164.31(5) ?
Se03 Sr2 Bi01 1_656 1_545 108.38(2) ?
Se04 Sr2 Bi01 . 1_545 45.71(2) ?
Se04 Sr2 Bi01 3_667 1_545 80.37(3) ?
Se04 Sr2 Bi01 3_677 1_545 118.17(5) ?
Cu05 Sr2 Bi01 1_656 1_545 148.194(11) ?
Bi01 Sr2 Bi01 3_777 1_545 118.99(3) ?
O006 Sr2 Bi01 . . 29.2(2) ?
O006 Sr2 Bi01 1_545 . 89.41(18) ?
O006 Sr2 Bi01 3_777 . 93.33(18) ?
Se03 Sr2 Bi01 1_666 . 108.38(2) ?
Se03 Sr2 Bi01 1_656 . 164.31(5) ?
Se04 Sr2 Bi01 . . 45.71(2) ?
Se04 Sr2 Bi01 3_667 . 118.17(5) ?
Se04 Sr2 Bi01 3_677 . 80.37(3) ?
Cu05 Sr2 Bi01 1_656 . 148.194(11) ?
Bi01 Sr2 Bi01 3_777 . 118.99(3) ?
Bi01 Sr2 Bi01 1_545 . 63.60(2) ?
Cu05 Se03 Cu05 1_545 . 107.31(8) ?
Cu05 Se03 Cu05 1_545 3_566 67.67(6) ?
Cu05 Se03 Cu05 . 3_566 67.67(6) ?
Cu05 Se03 Bi01 1_545 3_676 143.50(7) ?
Cu05 Se03 Bi01 . 3_676 75.42(4) ?
Cu05 Se03 Bi01 3_566 3_676 139.026(19) ?
Cu05 Se03 Bi01 1_545 3_666 75.42(4) ?
Cu05 Se03 Bi01 . 3_666 143.50(7) ?
Cu05 Se03 Bi01 3_566 3_666 139.026(19) ?
Bi01 Se03 Bi01 3_676 3_666 81.88(4) ?
Cu05 Se03 Sr2 1_545 1_444 79.64(5) ?
Cu05 Se03 Sr2 . 1_444 144.07(7) ?
Cu05 Se03 Sr2 3_566 1_444 83.85(5) ?
Bi01 Se03 Sr2 3_676 1_444 120.12(5) ?
Bi01 Se03 Sr2 3_666 1_444 72.35(3) ?
Cu05 Se03 Sr2 1_545 1_454 144.07(7) ?
Cu05 Se03 Sr2 . 1_454 79.64(5) ?
Cu05 Se03 Sr2 3_566 1_454 83.85(5) ?
Bi01 Se03 Sr2 3_676 1_454 72.35(3) ?
Bi01 Se03 Sr2 3_666 1_454 120.12(5) ?
Sr2 Se03 Sr2 1_444 1_454 75.80(4) ?
Cu05 Se04 Bi01 . 1_545 93.53(5) ?
Cu05 Se04 Bi01 . . 93.53(5) ?
Bi01 Se04 Bi01 1_545 . 91.70(5) ?
Cu05 Se04 Sr2 . . 166.33(7) ?
Bi01 Se04 Sr2 1_545 . 77.07(4) ?
Bi01 Se04 Sr2 . . 77.07(4) ?
Cu05 Se04 Sr2 . 3_667 83.61(5) ?
Bi01 Se04 Sr2 1_545 3_667 96.755(16) ?
Bi01 Se04 Sr2 . 3_667 171.22(5) ?
Sr2 Se04 Sr2 . 3_667 107.11(4) ?
Cu05 Se04 Sr2 . 3_677 83.61(5) ?
Bi01 Se04 Sr2 1_545 3_677 171.22(5) ?
Bi01 Se04 Sr2 . 3_677 96.756(16) ?
Sr2 Se04 Sr2 . 3_677 107.11(4) ?
Sr2 Se04 Sr2 3_667 3_677 74.70(5) ?
Se04 Cu05 Se03 . . 111.85(6) ?
Se04 Cu05 Se03 . 1_565 111.85(6) ?
Se03 Cu05 Se03 . 1_565 107.31(8) ?
Se04 Cu05 Se03 . 3_566 101.23(8) ?
Se03 Cu05 Se03 . 3_566 112.33(6) ?
Se03 Cu05 Se03 1_565 3_566 112.33(6) ?
Se04 Cu05 Cu05 . 3_566 120.59(8) ?
Se03 Cu05 Cu05 . 3_566 56.26(5) ?
Se03 Cu05 Cu05 1_565 3_566 127.47(11) ?
Se03 Cu05 Cu05 3_566 3_566 56.07(6) ?
Se04 Cu05 Cu05 . 3_576 120.59(8) ?
Se03 Cu05 Cu05 . 3_576 127.47(11) ?
Se03 Cu05 Cu05 1_565 3_576 56.26(5) ?
Se03 Cu05 Cu05 3_566 3_576 56.07(6) ?
Cu05 Cu05 Cu05 3_566 3_576 92.51(11) ?
Se04 Cu05 Sr2 . 1_454 159.58(8) ?
Se03 Cu05 Sr2 . 1_454 59.35(5) ?
Se03 Cu05 Sr2 1_565 1_454 59.35(5) ?
Se03 Cu05 Sr2 3_566 1_454 99.19(7) ?
Cu05 Cu05 Sr2 3_566 1_454 71.72(7) ?
Cu05 Cu05 Sr2 3_576 1_454 71.72(7) ?
Bi01 O006 Sr2 . . 115.1(3) ?
Bi01 O006 Sr2 . 1_565 115.1(3) ?
Sr2 O006 Sr2 . 1_565 109.9(3) ?
Bi01 O006 Sr2 . 3_777 111.0(4) ?
Sr2 O006 Sr2 . 3_777 102.1(3) ?
Sr2 O006 Sr2 1_565 3_777 102.1(3) ?

