# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ma2kbicl6_abs4
_database_code_depnum_ccdc_archive 'CCDC 1456389'
_audit_update_record             
;
2016-02-27 deposited with the CCDC.
2016-04-15 downloaded from the CCDC.
;
_audit_creation_date             2016-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Methylammonium potassium bismuth chloride double perovskite'
_chemical_formula_moiety         '0.67(Bi1.5 Cl9 K1.5), 2(C N)'
_chemical_formula_sum            'C2 Bi Cl6 K N2'
_chemical_formula_weight         512.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C2 N2 H12 K Bi Cl6'
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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   7.8372(2)
_cell_length_b                   7.8372(2)
_cell_length_c                   20.9938(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1116.72(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    297.8(2)
_cell_measurement_theta_max      26.6050
_cell_measurement_theta_min      2.9100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.158
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.1384
_exptl_crystal_size_mid          0.1048
_exptl_crystal_size_min          0.0809
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1487
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.309
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.8(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00  -77.00   1.0000   16.9100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  178.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   52.00   1.0000   16.9100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013   37.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   52.00   1.0000   16.9100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013   37.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega -114.00  -80.00   1.0000   16.9100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  178.0000  -30.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0589293000
_diffrn_orient_matrix_UB_12      -0.0646834000
_diffrn_orient_matrix_UB_13      0.0245943000
_diffrn_orient_matrix_UB_21      0.0639158000
_diffrn_orient_matrix_UB_22      0.0677772000
_diffrn_orient_matrix_UB_23      0.0231533000
_diffrn_orient_matrix_UB_31      -0.0580148000
_diffrn_orient_matrix_UB_32      0.0462803000
_diffrn_orient_matrix_UB_33      0.0005004000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                316
_reflns_number_total             316
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0540
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi01 Bi 0.6667 0.3333 0.3333 0.0294(2) Uani 1 12 d S T P . .
K002 K 0.3333 0.6667 0.1667 0.0364(7) Uani 1 12 d S T P . .
Cl03 Cl 0.50292(19) 0.49708(19) 0.26189(13) 0.1047(11) Uani 1 2 d S T P . .
C004 C 0.3333 0.6667 0.4456(9) 0.121(9) Uani 1 6 d S T P . .
N005 N 0.3333 0.6667 0.3815(8) 0.133(8) Uani 1 6 d S T P . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi01 Cl03 2.681(2) 2_655 ?
Bi01 Cl03 2.681(2) 32 ?
Bi01 Cl03 2.681(2) . ?
Bi01 Cl03 2.681(2) 3_665 ?
Bi01 Cl03 2.681(2) 31_655 ?
Bi01 Cl03 2.681(2) 33_545 ?
K002 Cl03 3.049(2) 27 ?
K002 Cl03 3.049(2) 2_665 ?
K002 Cl03 3.049(2) 25_565 ?
K002 Cl03 3.049(2) 26_455 ?
K002 Cl03 3.049(2) . ?
K002 Cl03 3.049(2) 3_565 ?
C004 N005 1.35(3) . ?

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
Cl03 Bi01 Cl03 91.76(9) 2_655 3_665 ?
Cl03 Bi01 Cl03 180.00(8) 3_665 33_545 ?
Cl03 Bi01 Cl03 91.76(9) 2_655 . ?
Cl03 Bi01 Cl03 88.24(9) 2_655 33_545 ?
Cl03 Bi01 Cl03 91.76(9) 31_655 33_545 ?
Cl03 Bi01 Cl03 88.24(9) 3_665 32 ?
Cl03 Bi01 Cl03 88.24(9) . 32 ?
Cl03 Bi01 Cl03 91.76(9) 3_665 . ?
Cl03 Bi01 Cl03 180.0 31_655 . ?
Cl03 Bi01 Cl03 88.24(9) 3_665 31_655 ?
Cl03 Bi01 Cl03 88.24(9) . 33_545 ?
Cl03 Bi01 Cl03 180.00(8) 2_655 32 ?
Cl03 Bi01 Cl03 88.24(9) 2_655 31_655 ?
Cl03 Bi01 Cl03 91.76(9) 31_655 32 ?
Cl03 Bi01 Cl03 91.76(9) 32 33_545 ?
Cl03 K002 Cl03 81.67(9) 3_565 . ?
Cl03 K002 Cl03 81.67(9) 25_565 27 ?
Cl03 K002 Cl03 180.0 2_665 26_455 ?
Cl03 K002 Cl03 180.0 3_565 27 ?
Cl03 K002 Cl03 98.33(9) . 27 ?
Cl03 K002 Cl03 98.33(9) 3_565 25_565 ?
Cl03 K002 Cl03 81.67(9) 2_665 3_565 ?
Cl03 K002 Cl03 98.33(9) 2_665 27 ?
Cl03 K002 Cl03 81.67(9) 2_665 . ?
Cl03 K002 Cl03 98.33(9) 3_565 26_455 ?
Cl03 K002 Cl03 81.67(9) 25_565 26_455 ?
Cl03 K002 Cl03 81.67(9) 26_455 27 ?
Cl03 K002 Cl03 180.0 . 25_565 ?
Cl03 K002 Cl03 98.33(9) . 26_455 ?
Cl03 K002 Cl03 98.33(9) 2_665 25_565 ?
Bi01 Cl03 K002 173.04(12) . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 -1 0.0799 -0.9988 -0.0010 -0.9966 0.0344 -0.0870 0.0574
1 0 1 0.0010 0.9988 0.0010 0.9966 -0.0344 0.0870 -0.0574
-1 1 0 0.0426 -0.9997 0.9995 0.0015 -0.0057 0.0039 0.1043
1 -1 0 0.0426 0.9997 -0.9995 -0.0015 0.0057 -0.0039 -0.1043
0 0 1 0.0153 -0.0007 -0.0001 0.9978 0.0246 0.0231 0.0005
0 0 -1 0.0933 0.0007 0.0001 -0.9978 -0.0246 -0.0231 -0.0005
0 -1 2 0.0479 -0.0012 -1.0009 1.9953 0.1139 -0.0217 -0.0452
0 1 -2 0.0449 0.0012 1.0009 -1.9953 -0.1139 0.0217 0.0452
-1 1 -5 0.0814 -0.9962 1.0001 -4.9876 -0.1287 -0.1114 0.1016
0 -1 0 0.0828 0.0002 -1.0006 -0.0004 0.0647 -0.0678 -0.0463

_olex2_submission_special_instructions 'No special instructions were received'
