# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_pnma
_database_code_depnum_ccdc_archive 'CCDC 1503947'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As Ba Cs S4'
_chemical_formula_weight         473.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   11.9066(6)
_cell_length_b                   6.9184(5)
_cell_length_c                   10.0338(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     826.53(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    14.024
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.2463
_exptl_absorpt_correction_T_max  0.4851
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7607
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         28.08
_reflns_number_total             1075
_reflns_number_gt                1029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+3.5691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0065(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1075
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.15200(3) 0.2500 0.39766(4) 0.01009(16) Uani 1 2 d S . .
Cs1 Cs 0.06871(4) 0.2500 0.86749(5) 0.01962(17) Uani 1 2 d S . .
As1 As 0.32937(5) 0.2500 0.11538(6) 0.00734(18) Uani 1 2 d S . .
S1 S 0.27422(11) 0.00486(15) 0.62918(12) 0.0134(2) Uani 1 1 d . . .
S2 S 0.07738(13) -0.2500 0.43149(17) 0.0139(3) Uani 1 2 d S . .
S3 S 0.43621(13) 0.2500 0.28950(17) 0.0129(3) Uani 1 2 d S . .


_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
Ba1 S3 3.1826(17) 6_556 ?
Ba1 S1 3.2234(12) 7_565 ?
Ba1 S1 3.2234(12) . ?
Ba1 S2 3.2246(17) 5_556 ?
Ba1 S1 3.3373(12) 2_554 ?
Ba1 S1 3.3373(12) 8_665 ?
Ba1 As1 3.5330(7) . ?
Ba1 S3 3.5537(16) . ?
Ba1 S2 3.5876(5) . ?
Ba1 S2 3.5876(5) 1_565 ?
Ba1 As1 3.8437(7) 6_556 ?
Ba1 Cs1 4.8079(5) 2_564 ?
Cs1 S2 3.4678(17) 5_556 ?
Cs1 S3 3.5471(5) 2 ?
Cs1 S3 3.5471(5) 2_565 ?
Cs1 S1 3.6743(13) 8_666 ?
Cs1 S1 3.6743(13) 2 ?
Cs1 S3 3.7860(17) 6_557 ?
Cs1 S1 3.8186(14) 7_565 ?
Cs1 S1 3.8186(14) . ?
Cs1 S1 3.8952(13) 6_557 ?
Cs1 S1 3.8952(13) 4_456 ?
Cs1 As1 3.9772(8) 1_556 ?
Cs1 Cs1 4.6598(7) 5_567 ?
As1 S2 2.1533(18) 2_554 ?
As1 S1 2.1562(11) 2_554 ?
As1 S1 2.1562(11) 8_665 ?
As1 S3 2.1612(17) . ?
As1 Ba1 3.8437(7) 6_656 ?
As1 Cs1 3.9772(8) 1_554 ?
S1 As1 2.1562(11) 2 ?
S1 Ba1 3.3373(12) 2 ?
S1 Cs1 3.6743(13) 2_554 ?
S1 Cs1 3.8952(13) 6_657 ?
S2 As1 2.1533(18) 2 ?
S2 Ba1 3.2246(17) 5_556 ?
S2 Cs1 3.4678(17) 5_556 ?
S2 Ba1 3.5876(5) 1_545 ?
S3 Ba1 3.1826(17) 6_656 ?
S3 Cs1 3.5471(5) 2_564 ?
S3 Cs1 3.5471(5) 2_554 ?
S3 Cs1 3.7860(17) 6_657 ?

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
S3 Ba1 S1 142.16(3) 6_556 7_565 ?
S3 Ba1 S1 142.16(3) 6_556 . ?
S1 Ba1 S1 63.49(4) 7_565 . ?
S3 Ba1 S2 68.28(4) 6_556 5_556 ?
S1 Ba1 S2 89.96(4) 7_565 5_556 ?
S1 Ba1 S2 89.96(4) . 5_556 ?
S3 Ba1 S1 74.70(3) 6_556 2_554 ?
S1 Ba1 S1 137.807(12) 7_565 2_554 ?
S1 Ba1 S1 100.657(8) . 2_554 ?
S2 Ba1 S1 130.70(3) 5_556 2_554 ?
S3 Ba1 S1 74.70(3) 6_556 8_665 ?
S1 Ba1 S1 100.657(8) 7_565 8_665 ?
S1 Ba1 S1 137.807(12) . 8_665 ?
S2 Ba1 S1 130.70(3) 5_556 8_665 ?
S1 Ba1 S1 63.79(4) 2_554 8_665 ?
S3 Ba1 As1 90.54(3) 6_556 . ?
S1 Ba1 As1 107.93(3) 7_565 . ?
S1 Ba1 As1 107.93(3) . . ?
S2 Ba1 As1 158.82(3) 5_556 . ?
S1 Ba1 As1 36.44(2) 2_554 . ?
S1 Ba1 As1 36.44(2) 8_665 . ?
S3 Ba1 S3 126.055(15) 6_556 . ?
S1 Ba1 S3 77.89(3) 7_565 . ?
S1 Ba1 S3 77.89(3) . . ?
S2 Ba1 S3 165.67(4) 5_556 . ?
S1 Ba1 S3 60.19(3) 2_554 . ?
S1 Ba1 S3 60.19(3) 8_665 . ?
As1 Ba1 S3 35.51(3) . . ?
S3 Ba1 S2 81.71(3) 6_556 . ?
S1 Ba1 S2 123.43(3) 7_565 . ?
S1 Ba1 S2 62.37(3) . . ?
S2 Ba1 S2 74.93(3) 5_556 . ?
S1 Ba1 S2 68.42(3) 2_554 . ?
S1 Ba1 S2 130.62(3) 8_665 . ?
As1 Ba1 S2 102.94(3) . . ?
S3 Ba1 S2 105.35(3) . . ?
S3 Ba1 S2 81.71(3) 6_556 1_565 ?
S1 Ba1 S2 62.37(3) 7_565 1_565 ?
S1 Ba1 S2 123.43(3) . 1_565 ?
S2 Ba1 S2 74.93(3) 5_556 1_565 ?
S1 Ba1 S2 130.62(3) 2_554 1_565 ?
S1 Ba1 S2 68.42(3) 8_665 1_565 ?
As1 Ba1 S2 102.94(3) . 1_565 ?
S3 Ba1 S2 105.35(3) . 1_565 ?
S2 Ba1 S2 149.25(5) . 1_565 ?
S3 Ba1 As1 34.21(3) 6_556 6_556 ?
S1 Ba1 As1 118.41(3) 7_565 6_556 ?
S1 Ba1 As1 118.41(3) . 6_556 ?
S2 Ba1 As1 34.06(3) 5_556 6_556 ?
S1 Ba1 As1 103.63(3) 2_554 6_556 ?
S1 Ba1 As1 103.63(3) 8_665 6_556 ?
As1 Ba1 As1 124.758(14) . 6_556 ?
S3 Ba1 As1 160.27(3) . 6_556 ?
S2 Ba1 As1 75.86(3) . 6_556 ?
S2 Ba1 As1 75.86(3) 1_565 6_556 ?
S3 Ba1 Cs1 121.415(18) 6_556 2_564 ?
S1 Ba1 Cs1 49.80(2) 7_565 2_564 ?
S1 Ba1 Cs1 96.41(2) . 2_564 ?
S2 Ba1 Cs1 128.264(14) 5_556 2_564 ?
S1 Ba1 Cs1 98.47(2) 2_554 2_564 ?
S1 Ba1 Cs1 52.19(2) 8_665 2_564 ?
As1 Ba1 Cs1 62.361(9) . 2_564 ?
S3 Ba1 Cs1 47.326(8) . 2_564 ?
S2 Ba1 Cs1 150.57(3) . 2_564 ?
S2 Ba1 Cs1 58.90(3) 1_565 2_564 ?
As1 Ba1 Cs1 133.559(6) 6_556 2_564 ?
S2 Cs1 S3 78.51(3) 5_556 2 ?
S2 Cs1 S3 78.51(3) 5_556 2_565 ?
S3 Cs1 S3 154.44(6) 2 2_565 ?
S2 Cs1 S1 150.869(18) 5_556 8_666 ?
S3 Cs1 S1 129.35(3) 2 8_666 ?
S3 Cs1 S1 72.43(3) 2_565 8_666 ?
S2 Cs1 S1 150.869(18) 5_556 2 ?
S3 Cs1 S1 72.43(3) 2 2 ?
S3 Cs1 S1 129.35(3) 2_565 2 ?
S1 Cs1 S1 57.35(3) 8_666 2 ?
S2 Cs1 S3 125.27(4) 5_556 6_557 ?
S3 Cs1 S3 101.17(3) 2 6_557 ?
S3 Cs1 S3 101.17(3) 2_565 6_557 ?
S1 Cs1 S3 64.06(3) 8_666 6_557 ?
S1 Cs1 S3 64.06(3) 2 6_557 ?
S2 Cs1 S1 77.27(3) 5_556 7_565 ?
S3 Cs1 S1 107.79(3) 2 7_565 ?
S3 Cs1 S1 55.90(3) 2_565 7_565 ?
S1 Cs1 S1 84.733(9) 8_666 7_565 ?
S1 Cs1 S1 109.540(13) 2 7_565 ?
S3 Cs1 S1 146.75(2) 6_557 7_565 ?
S2 Cs1 S1 77.27(3) 5_556 . ?
S3 Cs1 S1 55.90(3) 2 . ?
S3 Cs1 S1 107.79(3) 2_565 . ?
S1 Cs1 S1 109.540(13) 8_666 . ?
S1 Cs1 S1 84.733(9) 2 . ?
S3 Cs1 S1 146.75(2) 6_557 . ?
S1 Cs1 S1 52.74(3) 7_565 . ?
S2 Cs1 S1 63.63(3) 5_556 6_557 ?
S3 Cs1 S1 64.05(3) 2 6_557 ?
S3 Cs1 S1 114.31(3) 2_565 6_557 ?
S1 Cs1 S1 131.38(2) 8_666 6_557 ?
S1 Cs1 S1 104.07(3) 2 6_557 ?
S3 Cs1 S1 67.49(3) 6_557 6_557 ?
S1 Cs1 S1 140.86(2) 7_565 6_557 ?
S1 Cs1 S1 112.88(2) . 6_557 ?
S2 Cs1 S1 63.63(3) 5_556 4_456 ?
S3 Cs1 S1 114.31(3) 2 4_456 ?
S3 Cs1 S1 64.05(3) 2_565 4_456 ?
S1 Cs1 S1 104.07(3) 8_666 4_456 ?
S1 Cs1 S1 131.38(2) 2 4_456 ?
S3 Cs1 S1 67.49(3) 6_557 4_456 ?
S1 Cs1 S1 112.88(2) 7_565 4_456 ?
S1 Cs1 S1 140.86(2) . 4_456 ?
S1 Cs1 S1 51.62(3) 6_557 4_456 ?
S2 Cs1 As1 158.82(3) 5_556 1_556 ?
S3 Cs1 As1 98.68(3) 2 1_556 ?
S3 Cs1 As1 98.68(3) 2_565 1_556 ?
S1 Cs1 As1 32.428(18) 8_666 1_556 ?
S1 Cs1 As1 32.428(19) 2 1_556 ?
S3 Cs1 As1 75.92(3) 6_557 1_556 ?
S1 Cs1 As1 83.78(2) 7_565 1_556 ?
S1 Cs1 As1 83.78(2) . 1_556 ?
S1 Cs1 As1 134.19(2) 6_557 1_556 ?
S1 Cs1 As1 134.19(2) 4_456 1_556 ?
S2 Cs1 Cs1 108.51(2) 5_556 5_567 ?
S3 Cs1 Cs1 147.57(3) 2 5_567 ?
S3 Cs1 Cs1 52.85(3) 2_565 5_567 ?
S1 Cs1 Cs1 54.18(2) 8_666 5_567 ?
S1 Cs1 Cs1 97.31(2) 2 5_567 ?
S3 Cs1 Cs1 48.314(10) 6_557 5_567 ?
S1 Cs1 Cs1 104.633(17) 7_565 5_567 ?
S1 Cs1 Cs1 155.79(2) . 5_567 ?
S1 Cs1 Cs1 90.13(2) 6_557 5_567 ?
S1 Cs1 Cs1 49.894(19) 4_456 5_567 ?
As1 Cs1 Cs1 85.248(13) 1_556 5_567 ?
S2 As1 S1 110.48(4) 2_554 2_554 ?
S2 As1 S1 110.48(4) 2_554 8_665 ?
S1 As1 S1 109.71(7) 2_554 8_665 ?
S2 As1 S3 112.91(7) 2_554 . ?
S1 As1 S3 106.54(5) 2_554 . ?
S1 As1 S3 106.54(5) 8_665 . ?
S2 As1 Ba1 174.33(5) 2_554 . ?
S1 As1 Ba1 66.83(3) 2_554 . ?
S1 As1 Ba1 66.83(3) 8_665 . ?
S3 As1 Ba1 72.77(5) . . ?
S2 As1 Ba1 57.01(5) 2_554 6_656 ?
S1 As1 Ba1 125.02(4) 2_554 6_656 ?
S1 As1 Ba1 125.02(4) 8_665 6_656 ?
S3 As1 Ba1 55.89(5) . 6_656 ?
Ba1 As1 Ba1 128.659(18) . 6_656 ?
S2 As1 Cs1 82.33(5) 2_554 1_554 ?
S1 As1 Cs1 66.03(4) 2_554 1_554 ?
S1 As1 Cs1 66.03(4) 8_665 1_554 ?
S3 As1 Cs1 164.77(5) . 1_554 ?
Ba1 As1 Cs1 92.000(17) . 1_554 ?
Ba1 As1 Cs1 139.34(2) 6_656 1_554 ?
As1 S1 Ba1 97.22(4) 2 . ?
As1 S1 Ba1 76.73(3) 2 2 ?
Ba1 S1 Ba1 168.11(5) . 2 ?
As1 S1 Cs1 81.54(4) 2 2_554 ?
Ba1 S1 Cs1 88.12(3) . 2_554 ?
Ba1 S1 Cs1 100.91(3) 2 2_554 ?
As1 S1 Cs1 92.11(4) 2 . ?
Ba1 S1 Cs1 85.89(3) . . ?
Ba1 S1 Cs1 84.14(3) 2 . ?
Cs1 S1 Cs1 170.67(4) 2_554 . ?
As1 S1 Cs1 150.64(5) 2 6_657 ?
Ba1 S1 Cs1 100.57(3) . 6_657 ?
Ba1 S1 Cs1 89.21(3) 2 6_657 ?
Cs1 S1 Cs1 75.93(3) 2_554 6_657 ?
Cs1 S1 Cs1 112.21(3) . 6_657 ?
As1 S2 Ba1 88.92(6) 2 5_556 ?
As1 S2 Cs1 179.07(7) 2 5_556 ?
Ba1 S2 Cs1 92.01(4) 5_556 5_556 ?
As1 S2 Ba1 87.33(3) 2 . ?
Ba1 S2 Ba1 105.07(3) 5_556 . ?
Cs1 S2 Ba1 92.43(3) 5_556 . ?
As1 S2 Ba1 87.33(3) 2 1_545 ?
Ba1 S2 Ba1 105.07(3) 5_556 1_545 ?
Cs1 S2 Ba1 92.43(3) 5_556 1_545 ?
Ba1 S2 Ba1 149.25(5) . 1_545 ?
As1 S3 Ba1 89.89(6) . 6_656 ?
As1 S3 Cs1 99.71(3) . 2_564 ?
Ba1 S3 Cs1 98.25(3) 6_656 2_564 ?
As1 S3 Cs1 99.71(3) . 2_554 ?
Ba1 S3 Cs1 98.25(3) 6_656 2_554 ?
Cs1 S3 Cs1 154.44(6) 2_564 2_554 ?
As1 S3 Ba1 71.72(4) . . ?
Ba1 S3 Ba1 161.62(6) 6_656 . ?
Cs1 S3 Ba1 85.23(3) 2_564 . ?
Cs1 S3 Ba1 85.23(3) 2_554 . ?
As1 S3 Cs1 168.57(7) . 6_657 ?
Ba1 S3 Cs1 101.54(4) 6_656 6_657 ?
Cs1 S3 Cs1 78.83(3) 2_564 6_657 ?
Cs1 S3 Cs1 78.83(3) 2_554 6_657 ?
Ba1 S3 Cs1 96.85(4) . 6_657 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.08
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.278
####################################################################### 
# 
# 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_pnma_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1502143'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K P S4 Sr'
_chemical_formula_weight         285.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   16.8214(9)
_cell_length_b                   6.6274(5)
_cell_length_c                   6.5585(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     731.16(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    9.184
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.3436
_exptl_absorpt_correction_T_max  0.6763
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6733
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         28.08
_reflns_number_total             963
_reflns_number_gt                873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.3529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0146(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         963
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.47892(2) 0.2500 0.29131(6) 0.01547(16) Uani 1 2 d S . .
K1 K 0.21155(6) 0.2500 0.4845(2) 0.0338(3) Uani 1 2 d S . .
P1 P 0.40165(6) 0.2500 0.77873(17) 0.0135(2) Uani 1 2 d S . .
S1 S 0.33270(6) 0.2500 0.0315(2) 0.0251(3) Uani 1 2 d S . .
S2 S 0.47908(6) -0.2500 0.1572(2) 0.0248(3) Uani 1 2 d S . .
S3 S 0.37819(4) 0.00354(9) 0.60294(14) 0.0213(2) Uani 1 1 d . . .


_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
Sr1 S1 2.9921(13) . ?
Sr1 S3 3.0136(7) 3_656 ?
Sr1 S3 3.0136(7) 5_656 ?
Sr1 S2 3.0251(14) 5_655 ?
Sr1 S3 3.1171(9) 7_565 ?
Sr1 S3 3.1171(9) . ?
Sr1 S2 3.4285(4) . ?
Sr1 S2 3.4285(4) 1_565 ?
Sr1 P1 3.4508(11) . ?
Sr1 P1 3.6043(11) 1_554 ?
Sr1 K1 4.3111(11) 6_656 ?
Sr1 Sr1 4.3562(5) 5_666 ?
K1 S3 3.3360(11) 7_565 ?
K1 S3 3.3360(11) . ?
K1 S3 3.3712(13) 2_554 ?
K1 S3 3.3712(13) 8_665 ?
K1 S2 3.4008(15) 2 ?
K1 S1 3.4102(5) 2 ?
K1 S1 3.4102(5) 2_565 ?
K1 S1 3.6027(18) . ?
K1 P1 3.7349(15) . ?
K1 Sr1 4.3111(11) 6_556 ?
K1 K1 4.8381(6) 2_565 ?
P1 S1 2.0234(15) 1_556 ?
P1 S3 2.0379(10) . ?
P1 S3 2.0379(10) 7_565 ?
P1 S2 2.0498(14) 5_656 ?
P1 Sr1 3.6043(11) 1_556 ?
S1 P1 2.0234(15) 1_554 ?
S1 K1 3.4102(5) 2_554 ?
S1 K1 3.4102(5) 2_564 ?
S2 P1 2.0498(14) 5_656 ?
S2 Sr1 3.0251(14) 5_655 ?
S2 K1 3.4008(15) 2_554 ?
S2 Sr1 3.4285(4) 1_545 ?
S3 Sr1 3.0136(7) 5_656 ?
S3 K1 3.3712(13) 2 ?

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
S1 Sr1 S3 141.877(18) . 3_656 ?
S1 Sr1 S3 141.877(18) . 5_656 ?
S3 Sr1 S3 67.78(3) 3_656 5_656 ?
S1 Sr1 S2 68.79(3) . 5_655 ?
S3 Sr1 S2 92.15(2) 3_656 5_655 ?
S3 Sr1 S2 92.15(2) 5_656 5_655 ?
S1 Sr1 S3 85.79(2) . 7_565 ?
S3 Sr1 S3 89.45(2) 3_656 7_565 ?
S3 Sr1 S3 125.088(17) 5_656 7_565 ?
S2 Sr1 S3 139.86(2) 5_655 7_565 ?
S1 Sr1 S3 85.79(2) . . ?
S3 Sr1 S3 125.088(17) 3_656 . ?
S3 Sr1 S3 89.45(2) 5_656 . ?
S2 Sr1 S3 139.86(2) 5_655 . ?
S3 Sr1 S3 63.21(3) 7_565 . ?
S1 Sr1 S2 81.64(2) . . ?
S3 Sr1 S2 126.68(2) 3_656 . ?
S3 Sr1 S2 61.28(2) 5_656 . ?
S2 Sr1 S2 75.54(2) 5_655 . ?
S3 Sr1 S2 132.47(2) 7_565 . ?
S3 Sr1 S2 70.26(2) . . ?
S1 Sr1 S2 81.64(2) . 1_565 ?
S3 Sr1 S2 61.28(2) 3_656 1_565 ?
S3 Sr1 S2 126.68(2) 5_656 1_565 ?
S2 Sr1 S2 75.54(2) 5_655 1_565 ?
S3 Sr1 S2 70.26(2) 7_565 1_565 ?
S3 Sr1 S2 132.47(2) . 1_565 ?
S2 Sr1 S2 150.26(5) . 1_565 ?
S1 Sr1 P1 102.59(3) . . ?
S3 Sr1 P1 95.00(2) 3_656 . ?
S3 Sr1 P1 95.00(2) 5_656 . ?
S2 Sr1 P1 171.38(3) 5_655 . ?
S3 Sr1 P1 35.695(16) 7_565 . ?
S3 Sr1 P1 35.695(16) . . ?
S2 Sr1 P1 103.77(2) . . ?
S2 Sr1 P1 103.77(2) 1_565 . ?
S1 Sr1 P1 34.15(3) . 1_554 ?
S3 Sr1 P1 120.15(2) 3_656 1_554 ?
S3 Sr1 P1 120.15(2) 5_656 1_554 ?
S2 Sr1 P1 34.64(2) 5_655 1_554 ?
S3 Sr1 P1 114.55(2) 7_565 1_554 ?
S3 Sr1 P1 114.55(2) . 1_554 ?
S2 Sr1 P1 76.17(2) . 1_554 ?
S2 Sr1 P1 76.17(2) 1_565 1_554 ?
P1 Sr1 P1 136.74(3) . 1_554 ?
S1 Sr1 K1 120.48(3) . 6_656 ?
S3 Sr1 K1 51.14(2) 3_656 6_656 ?
S3 Sr1 K1 51.14(2) 5_656 6_656 ?
S2 Sr1 K1 51.68(3) 5_655 6_656 ?
S3 Sr1 K1 140.223(18) 7_565 6_656 ?
S3 Sr1 K1 140.223(18) . 6_656 ?
S2 Sr1 K1 83.776(18) . 6_656 ?
S2 Sr1 K1 83.776(18) 1_565 6_656 ?
P1 Sr1 K1 136.94(3) . 6_656 ?
P1 Sr1 K1 86.33(3) 1_554 6_656 ?
S1 Sr1 Sr1 119.450(14) . 5_666 ?
S3 Sr1 Sr1 45.685(17) 3_656 5_666 ?
S3 Sr1 Sr1 98.607(19) 5_656 5_666 ?
S2 Sr1 Sr1 124.958(12) 5_655 5_666 ?
S3 Sr1 Sr1 43.770(14) 7_565 5_666 ?
S3 Sr1 Sr1 94.307(19) . 5_666 ?
S2 Sr1 Sr1 153.68(3) . 5_666 ?
S2 Sr1 Sr1 54.96(2) 1_565 5_666 ?
P1 Sr1 Sr1 58.616(12) . 5_666 ?
P1 Sr1 Sr1 130.151(8) 1_554 5_666 ?
K1 Sr1 Sr1 96.655(16) 6_656 5_666 ?
S3 K1 S3 58.63(3) 7_565 . ?
S3 K1 S3 142.48(5) 7_565 2_554 ?
S3 K1 S3 107.76(2) . 2_554 ?
S3 K1 S3 107.76(3) 7_565 8_665 ?
S3 K1 S3 142.48(5) . 8_665 ?
S3 K1 S3 59.79(3) 2_554 8_665 ?
S3 K1 S2 135.63(4) 7_565 2 ?
S3 K1 S2 135.63(4) . 2 ?
S3 K1 S2 79.92(3) 2_554 2 ?
S3 K1 S2 79.92(3) 8_665 2 ?
S3 K1 S1 129.65(3) 7_565 2 ?
S3 K1 S1 71.73(2) . 2 ?
S3 K1 S1 59.01(3) 2_554 2 ?
S3 K1 S1 116.98(4) 8_665 2 ?
S2 K1 S1 76.35(3) 2 2 ?
S3 K1 S1 71.73(2) 7_565 2_565 ?
S3 K1 S1 129.65(3) . 2_565 ?
S3 K1 S1 116.98(4) 2_554 2_565 ?
S3 K1 S1 59.01(3) 8_665 2_565 ?
S2 K1 S1 76.35(3) 2 2_565 ?
S1 K1 S1 152.67(5) 2 2_565 ?
S3 K1 S1 73.54(3) 7_565 . ?
S3 K1 S1 73.54(3) . . ?
S3 K1 S1 68.97(3) 2_554 . ?
S3 K1 S1 68.97(3) 8_665 . ?
S2 K1 S1 143.90(5) 2 . ?
S1 K1 S1 101.42(3) 2 . ?
S1 K1 S1 101.42(3) 2_565 . ?
S3 K1 P1 32.889(17) 7_565 . ?
S3 K1 P1 32.889(17) . . ?
S3 K1 P1 140.08(3) 2_554 . ?
S3 K1 P1 140.08(3) 8_665 . ?
S2 K1 P1 129.44(5) 2 . ?
S1 K1 P1 98.06(3) 2 . ?
S1 K1 P1 98.06(3) 2_565 . ?
S1 K1 P1 86.66(4) . . ?
S3 K1 Sr1 149.363(19) 7_565 6_556 ?
S3 K1 Sr1 149.363(19) . 6_556 ?
S3 K1 Sr1 44.115(17) 2_554 6_556 ?
S3 K1 Sr1 44.115(17) 8_665 6_556 ?
S2 K1 Sr1 44.26(3) 2 6_556 ?
S1 K1 Sr1 80.78(2) 2 6_556 ?
S1 K1 Sr1 80.78(2) 2_565 6_556 ?
S1 K1 Sr1 99.64(4) . 6_556 ?
P1 K1 Sr1 173.70(4) . 6_556 ?
S3 K1 Sr1 41.785(19) 7_565 . ?
S3 K1 Sr1 41.785(19) . . ?
S3 K1 Sr1 103.28(3) 2_554 . ?
S3 K1 Sr1 103.28(3) 8_665 . ?
S2 K1 Sr1 176.28(4) 2 . ?
S1 K1 Sr1 103.57(3) 2 . ?
S1 K1 Sr1 103.57(3) 2_565 . ?
S1 K1 Sr1 39.82(2) . . ?
P1 K1 Sr1 46.84(2) . . ?
Sr1 K1 Sr1 139.46(3) 6_556 . ?
S3 K1 K1 44.12(2) 7_565 2_565 ?
S3 K1 K1 87.30(3) . 2_565 ?
S3 K1 K1 164.63(3) 2_554 2_565 ?
S3 K1 K1 106.350(19) 8_665 2_565 ?
S2 K1 K1 91.51(3) 2 2_565 ?
S1 K1 K1 131.50(3) 2 2_565 ?
S1 K1 K1 48.05(3) 2_565 2_565 ?
S1 K1 K1 114.06(3) . 2_565 ?
P1 K1 K1 54.61(2) . 2_565 ?
Sr1 K1 K1 121.81(3) 6_556 2_565 ?
Sr1 K1 K1 85.78(3) . 2_565 ?
S1 P1 S3 110.64(4) 1_556 . ?
S1 P1 S3 110.64(4) 1_556 7_565 ?
S3 P1 S3 106.55(7) . 7_565 ?
S1 P1 S2 113.14(7) 1_556 5_656 ?
S3 P1 S2 107.79(4) . 5_656 ?
S3 P1 S2 107.79(4) 7_565 5_656 ?
S1 P1 Sr1 167.15(6) 1_556 . ?
S3 P1 Sr1 63.18(4) . . ?
S3 P1 Sr1 63.18(4) 7_565 . ?
S2 P1 Sr1 79.71(5) 5_656 . ?
S1 P1 Sr1 56.11(4) 1_556 1_556 ?
S3 P1 Sr1 126.69(3) . 1_556 ?
S3 P1 Sr1 126.69(3) 7_565 1_556 ?
S2 P1 Sr1 57.03(5) 5_656 1_556 ?
Sr1 P1 Sr1 136.74(3) . 1_556 ?
S1 P1 K1 86.13(5) 1_556 . ?
S3 P1 K1 62.74(3) . . ?
S3 P1 K1 62.74(3) 7_565 . ?
S2 P1 K1 160.73(6) 5_656 . ?
Sr1 P1 K1 81.02(3) . . ?
Sr1 P1 K1 142.25(4) 1_556 . ?
P1 S1 Sr1 89.74(5) 1_554 . ?
P1 S1 K1 92.93(3) 1_554 2_554 ?
Sr1 S1 K1 103.35(3) . 2_554 ?
P1 S1 K1 92.93(3) 1_554 2_564 ?
Sr1 S1 K1 103.35(3) . 2_564 ?
K1 S1 K1 152.67(5) 2_554 2_564 ?
P1 S1 K1 179.47(7) 1_554 . ?
Sr1 S1 K1 89.74(4) . . ?
K1 S1 K1 87.20(3) 2_554 . ?
K1 S1 K1 87.20(3) 2_564 . ?
P1 S2 Sr1 88.33(5) 5_656 5_655 ?
P1 S2 K1 172.38(7) 5_656 2_554 ?
Sr1 S2 K1 84.06(4) 5_655 2_554 ?
P1 S2 Sr1 87.03(2) 5_656 . ?
Sr1 S2 Sr1 104.46(2) 5_655 . ?
K1 S2 Sr1 94.858(18) 2_554 . ?
P1 S2 Sr1 87.03(2) 5_656 1_545 ?
Sr1 S2 Sr1 104.46(2) 5_655 1_545 ?
K1 S2 Sr1 94.858(18) 2_554 1_545 ?
Sr1 S2 Sr1 150.26(5) . 1_545 ?
P1 S3 Sr1 99.34(4) . 5_656 ?
P1 S3 Sr1 81.12(3) . . ?
Sr1 S3 Sr1 90.55(2) 5_656 . ?
P1 S3 K1 84.37(4) . . ?
Sr1 S3 K1 175.40(3) 5_656 . ?
Sr1 S3 K1 92.72(3) . . ?
P1 S3 K1 93.80(4) . 2 ?
Sr1 S3 K1 84.74(3) 5_656 2 ?
Sr1 S3 K1 172.45(3) . 2 ?
K1 S3 K1 92.33(2) . 2 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.08
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.189
