# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_SCOS_0m
_database_code_depnum_ccdc_archive 'CCDC 1981105'
loop_
_audit_author_name
_audit_author_address
'Xian Zhang'
;Peking University
China
;
_audit_update_record             
;
2020-01-31 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cr O S2 Sm'
_chemical_formula_weight         282.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

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

_cell_length_a                   11.3778(12)
_cell_length_b                   3.6470(4)
_cell_length_c                   7.8514(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.413(4)
_cell_angle_gamma                90
_cell_volume                     325.78(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    550
_cell_measurement_theta_min      6.0350
_cell_measurement_theta_max      28.6640

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.759
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    22.195
_shelx_estimated_absorpt_T_min   0.222
_shelx_estimated_absorpt_T_max   0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3776
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             436
_reflns_number_gt                434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+0.5970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0217(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         436
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0098
_refine_ls_R_factor_gt           0.0097
_refine_ls_wR_factor_ref         0.0233
_refine_ls_wR_factor_gt          0.0233
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_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_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
Sm Sm 0.26532(2) 1.0000 0.70601(2) 0.00479(10) Uani 1 2 d S T P . .
Cr1 Cr 0.5000 0.5000 0.5000 0.00379(15) Uani 1 4 d S T P . .
Cr2 Cr 0.5000 0.0000 0.0000 0.00413(15) Uani 1 4 d S T P . .
S1 S 0.45386(7) 0.0000 0.30067(9) 0.00512(16) Uani 1 2 d S T P . .
S2 S 0.36184(6) -0.5000 -0.03096(10) 0.00489(16) Uani 1 2 d S T P . .
O O 0.33313(18) 0.5000 0.5617(3) 0.0052(4) Uani 1 2 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
Sm O 2.2842(13) . ?
Sm O 2.2842(13) 1_565 ?
Sm O 2.374(2) 7_566 ?
Sm S2 2.9420(8) 7_556 ?
Sm S2 2.9603(6) 1_576 ?
Sm S2 2.9603(6) 1_566 ?
Sm S1 3.0895(7) 7_556 ?
Sm S1 3.0895(7) 7_566 ?
Sm S1 3.1959(8) 5_666 ?
Sm Cr1 3.4145(3) 3_455 ?
Sm Cr2 3.5169(3) 1_566 ?
Sm Sm 3.6470(4) 1_565 ?
Cr1 O 1.963(2) 5_666 ?
Cr1 O 1.963(2) . ?
Cr1 S1 2.4573(5) 5_666 ?
Cr1 S1 2.4573(5) 5_656 ?
Cr1 S1 2.4573(5) 1_565 ?
Cr1 S1 2.4573(5) . ?
Cr1 Sm 3.4145(3) 7_566 ?
Cr1 Sm 3.4145(3) 3_545 ?
Cr2 S2 2.4186(5) 5_655 ?
Cr2 S2 2.4186(5) 5_645 ?
Cr2 S2 2.4186(5) 1_565 ?
Cr2 S2 2.4186(5) . ?
Cr2 S1 2.4221(8) . ?
Cr2 S1 2.4221(8) 5_655 ?
Cr2 Sm 3.5169(3) 1_544 ?
Cr2 Sm 3.5169(3) 5_666 ?
S1 Cr1 2.4573(5) 1_545 ?
S1 Sm 3.0895(7) 7_556 ?
S1 Sm 3.0895(7) 7_566 ?
S1 Sm 3.1960(8) 5_666 ?
S2 Cr2 2.4186(5) 1_545 ?
S2 Sm 2.9420(8) 7_556 ?
S2 Sm 2.9603(6) 1_534 ?
S2 Sm 2.9603(6) 1_544 ?
O Sm 2.2842(13) 1_545 ?
O Sm 2.374(2) 7_566 ?

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
O Sm O 105.94(8) . 1_565 ?
O Sm O 73.72(6) . 7_566 ?
O Sm O 73.72(6) 1_565 7_566 ?
O Sm S2 126.89(4) . 7_556 ?
O Sm S2 126.89(4) 1_565 7_556 ?
O Sm S2 122.39(5) 7_566 7_556 ?
O Sm S2 135.48(6) . 1_576 ?
O Sm S2 74.31(5) 1_565 1_576 ?
O Sm S2 141.976(10) 7_566 1_576 ?
S2 Sm S2 65.00(2) 7_556 1_576 ?
O Sm S2 74.31(5) . 1_566 ?
O Sm S2 135.48(6) 1_565 1_566 ?
O Sm S2 141.976(10) 7_566 1_566 ?
S2 Sm S2 65.00(2) 7_556 1_566 ?
S2 Sm S2 76.05(2) 1_576 1_566 ?
O Sm S1 78.22(5) . 7_556 ?
O Sm S1 137.58(6) 1_565 7_556 ?
O Sm S1 67.00(4) 7_566 7_556 ?
S2 Sm S1 67.220(18) 7_556 7_556 ?
S2 Sm S1 132.13(2) 1_576 7_556 ?
S2 Sm S1 86.768(18) 1_566 7_556 ?
O Sm S1 137.58(6) . 7_566 ?
O Sm S1 78.22(5) 1_565 7_566 ?
O Sm S1 67.00(4) 7_566 7_566 ?
S2 Sm S1 67.220(18) 7_556 7_566 ?
S2 Sm S1 86.767(18) 1_576 7_566 ?
S2 Sm S1 132.13(2) 1_566 7_566 ?
S1 Sm S1 72.346(19) 7_556 7_566 ?
O Sm S1 69.55(5) . 5_666 ?
O Sm S1 69.55(5) 1_565 5_666 ?
O Sm S1 116.80(5) 7_566 5_666 ?
S2 Sm S1 120.81(2) 7_556 5_666 ?
S2 Sm S1 69.242(17) 1_576 5_666 ?
S2 Sm S1 69.242(17) 1_566 5_666 ?
S1 Sm S1 143.772(9) 7_556 5_666 ?
S1 Sm S1 143.772(9) 7_566 5_666 ?
O Sm Cr1 93.76(5) . 3_455 ?
O Sm Cr1 93.76(5) 1_565 3_455 ?
O Sm Cr1 33.99(5) 7_566 3_455 ?
S2 Sm Cr1 88.405(17) 7_556 3_455 ?
S2 Sm Cr1 130.747(13) 1_576 3_455 ?
S2 Sm Cr1 130.747(13) 1_566 3_455 ?
S1 Sm Cr1 44.043(12) 7_556 3_455 ?
S1 Sm Cr1 44.043(12) 7_566 3_455 ?
S1 Sm Cr1 150.784(14) 5_666 3_455 ?
O Sm Cr2 93.91(5) . 1_566 ?
O Sm Cr2 93.91(5) 1_565 1_566 ?
O Sm Cr2 158.76(5) 7_566 1_566 ?
S2 Sm Cr2 78.851(17) 7_556 1_566 ?
S2 Sm Cr2 42.783(11) 1_576 1_566 ?
S2 Sm Cr2 42.783(11) 1_566 1_566 ?
S1 Sm Cr2 128.322(13) 7_556 1_566 ?
S1 Sm Cr2 128.322(13) 7_566 1_566 ?
S1 Sm Cr2 41.960(14) 5_666 1_566 ?
Cr1 Sm Cr2 167.256(5) 3_455 1_566 ?
O Sm Sm 142.97(4) . 1_565 ?
O Sm Sm 37.03(4) 1_565 1_565 ?
O Sm Sm 90.0 7_566 1_565 ?
S2 Sm Sm 90.0 7_556 1_565 ?
S2 Sm Sm 51.976(10) 1_576 1_565 ?
S2 Sm Sm 128.024(10) 1_566 1_565 ?
S1 Sm Sm 126.172(9) 7_556 1_565 ?
S1 Sm Sm 53.826(9) 7_566 1_565 ?
S1 Sm Sm 90.0 5_666 1_565 ?
Cr1 Sm Sm 90.0 3_455 1_565 ?
Cr2 Sm Sm 90.0 1_566 1_565 ?
O Cr1 O 180.0 5_666 . ?
O Cr1 S1 87.39(4) 5_666 5_666 ?
O Cr1 S1 92.61(4) . 5_666 ?
O Cr1 S1 87.39(4) 5_666 5_656 ?
O Cr1 S1 92.61(4) . 5_656 ?
S1 Cr1 S1 95.82(3) 5_666 5_656 ?
O Cr1 S1 92.61(4) 5_666 1_565 ?
O Cr1 S1 87.39(4) . 1_565 ?
S1 Cr1 S1 84.18(3) 5_666 1_565 ?
S1 Cr1 S1 180.0 5_656 1_565 ?
O Cr1 S1 92.61(4) 5_666 . ?
O Cr1 S1 87.39(4) . . ?
S1 Cr1 S1 180.0 5_666 . ?
S1 Cr1 S1 84.18(3) 5_656 . ?
S1 Cr1 S1 95.82(3) 1_565 . ?
O Cr1 Sm 137.45(6) 5_666 7_566 ?
O Cr1 Sm 42.55(6) . 7_566 ?
S1 Cr1 Sm 119.065(16) 5_666 7_566 ?
S1 Cr1 Sm 119.065(16) 5_656 7_566 ?
S1 Cr1 Sm 60.935(16) 1_565 7_566 ?
S1 Cr1 Sm 60.935(16) . 7_566 ?
O Cr1 Sm 42.55(6) 5_666 3_545 ?
O Cr1 Sm 137.45(6) . 3_545 ?
S1 Cr1 Sm 60.935(16) 5_666 3_545 ?
S1 Cr1 Sm 60.935(16) 5_656 3_545 ?
S1 Cr1 Sm 119.065(16) 1_565 3_545 ?
S1 Cr1 Sm 119.065(16) . 3_545 ?
Sm Cr1 Sm 180.0 7_566 3_545 ?
S2 Cr2 S2 97.87(3) 5_655 5_645 ?
S2 Cr2 S2 82.13(3) 5_655 1_565 ?
S2 Cr2 S2 180.00(3) 5_645 1_565 ?
S2 Cr2 S2 180.0 5_655 . ?
S2 Cr2 S2 82.14(3) 5_645 . ?
S2 Cr2 S2 97.86(3) 1_565 . ?
S2 Cr2 S1 92.71(2) 5_655 . ?
S2 Cr2 S1 92.71(2) 5_645 . ?
S2 Cr2 S1 87.29(2) 1_565 . ?
S2 Cr2 S1 87.29(2) . . ?
S2 Cr2 S1 87.29(2) 5_655 5_655 ?
S2 Cr2 S1 87.29(2) 5_645 5_655 ?
S2 Cr2 S1 92.71(2) 1_565 5_655 ?
S2 Cr2 S1 92.71(2) . 5_655 ?
S1 Cr2 S1 180.0 . 5_655 ?
S2 Cr2 Sm 123.765(16) 5_655 1_544 ?
S2 Cr2 Sm 123.765(16) 5_645 1_544 ?
S2 Cr2 Sm 56.235(16) 1_565 1_544 ?
S2 Cr2 Sm 56.235(16) . 1_544 ?
S1 Cr2 Sm 118.087(19) . 1_544 ?
S1 Cr2 Sm 61.913(19) 5_655 1_544 ?
S2 Cr2 Sm 56.235(16) 5_655 5_666 ?
S2 Cr2 Sm 56.235(16) 5_645 5_666 ?
S2 Cr2 Sm 123.765(16) 1_565 5_666 ?
S2 Cr2 Sm 123.765(16) . 5_666 ?
S1 Cr2 Sm 61.913(19) . 5_666 ?
S1 Cr2 Sm 118.087(19) 5_655 5_666 ?
Sm Cr2 Sm 180.0 1_544 5_666 ?
Cr2 S1 Cr1 125.025(19) . . ?
Cr2 S1 Cr1 125.025(19) . 1_545 ?
Cr1 S1 Cr1 95.82(3) . 1_545 ?
Cr2 S1 Sm 99.44(2) . 7_556 ?
Cr1 S1 Sm 128.14(3) . 7_556 ?
Cr1 S1 Sm 75.022(13) 1_545 7_556 ?
Cr2 S1 Sm 99.44(2) . 7_566 ?
Cr1 S1 Sm 75.022(13) . 7_566 ?
Cr1 S1 Sm 128.14(3) 1_545 7_566 ?
Sm S1 Sm 72.347(19) 7_556 7_566 ?
Cr2 S1 Sm 76.13(2) . 5_666 ?
Cr1 S1 Sm 78.547(18) . 5_666 ?
Cr1 S1 Sm 78.547(18) 1_545 5_666 ?
Sm S1 Sm 143.772(9) 7_556 5_666 ?
Sm S1 Sm 143.772(9) 7_566 5_666 ?
Cr2 S2 Cr2 97.86(3) . 1_545 ?
Cr2 S2 Sm 103.66(2) . 7_556 ?
Cr2 S2 Sm 103.66(2) 1_545 7_556 ?
Cr2 S2 Sm 140.54(3) . 1_534 ?
Cr2 S2 Sm 80.982(12) 1_545 1_534 ?
Sm S2 Sm 115.00(2) 7_556 1_534 ?
Cr2 S2 Sm 80.982(12) . 1_544 ?
Cr2 S2 Sm 140.54(3) 1_545 1_544 ?
Sm S2 Sm 115.00(2) 7_556 1_544 ?
Sm S2 Sm 76.05(2) 1_534 1_544 ?
Cr1 O Sm 116.95(6) . . ?
Cr1 O Sm 116.95(6) . 1_545 ?
Sm O Sm 105.94(8) . 1_545 ?
Cr1 O Sm 103.46(9) . 7_566 ?
Sm O Sm 106.28(6) . 7_566 ?
Sm O Sm 106.28(6) 1_545 7_566 ?

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.142



####################################################################### 
# 
# 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_exp_5091
_database_code_depnum_ccdc_archive 'CCDC 1981106'
loop_
_audit_author_name
_audit_author_address
'Xian Zhang'
;Peking University
China
;
_audit_update_record             
;
2020-01-31 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cr O Se2 Sm'
_chemical_formula_weight         376.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

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

_cell_length_a                   11.5786(10)
_cell_length_b                   3.7846(4)
_cell_length_c                   8.1493(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.018(9)
_cell_angle_gamma                90
_cell_volume                     357.05(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    550
_cell_measurement_theta_min      6.0350
_cell_measurement_theta_max      28.6640

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.000
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    39.471
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_T_max  0.206
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            732
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.282
_diffrn_reflns_theta_max         29.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             541
_reflns_number_gt                438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0197(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         541
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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_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
Sm1 Sm 0.72878(4) 1.0000 0.30592(6) 0.0028(3) Uani 1 2 d S T P . .
Se1 Se 0.45037(8) 1.0000 0.29972(12) 0.0032(3) Uani 1 2 d S T P . .
Se2 Se 0.64254(8) 0.5000 0.03118(12) 0.0031(3) Uani 1 2 d S T P . .
Cr1 Cr 0.5000 1.0000 0.0000 0.0025(5) Uani 1 4 d S T P . .
Cr2 Cr 1.0000 1.0000 0.5000 0.0026(5) Uani 1 4 d S T P . .
O1 O 1.1666(6) 1.0000 0.4394(9) 0.0046(14) Uani 1 2 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
Sm1 O1 2.304(4) 3_455 ?
Sm1 O1 2.304(4) 3_445 ?
Sm1 O1 2.385(7) 5_776 ?
Sm1 Se2 3.0840(9) . ?
Sm1 Se2 3.0841(9) 1_565 ?
Sm1 Se2 3.1483(12) 7_665 ?
Sm1 Se1 3.1892(9) 3 ?
Sm1 Se1 3.1892(9) 3_545 ?
Sm1 Se1 3.2230(11) . ?
Sm1 Cr2 3.4910(6) . ?
Sm1 Sm1 3.7113(8) 7_676 ?
Sm1 Sm1 3.7113(8) 7_666 ?
Se1 Cr1 2.5191(10) . ?
Se1 Cr2 2.5577(7) 3_455 ?
Se1 Cr2 2.5577(7) 3_445 ?
Se1 Sm1 3.1892(9) 3_445 ?
Se1 Sm1 3.1892(9) 3_455 ?
Se2 Cr1 2.5208(6) 1_545 ?
Se2 Cr1 2.5208(6) . ?
Se2 Sm1 3.0840(9) 1_545 ?
Se2 Sm1 3.1483(12) 7_665 ?
Cr1 Se1 2.5191(10) 5_675 ?
Cr1 Se2 2.5208(6) 5_665 ?
Cr1 Se2 2.5208(6) 1_565 ?
Cr1 Se2 2.5208(6) 5_675 ?
Cr2 O1 2.000(7) . ?
Cr2 O1 2.000(7) 5_776 ?
Cr2 Se1 2.5577(7) 7_676 ?
Cr2 Se1 2.5577(7) 3_545 ?
Cr2 Se1 2.5577(7) 7_666 ?
Cr2 Se1 2.5577(7) 3 ?
Cr2 Sm1 3.4910(6) 5_776 ?
O1 Sm1 2.304(4) 3_545 ?
O1 Sm1 2.304(4) 3 ?
O1 Sm1 2.385(7) 5_776 ?

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
O1 Sm1 O1 110.4(3) 3_455 3_445 ?
O1 Sm1 O1 75.4(2) 3_455 5_776 ?
O1 Sm1 O1 75.4(2) 3_445 5_776 ?
O1 Sm1 Se2 138.31(17) 3_455 . ?
O1 Sm1 Se2 74.87(16) 3_445 . ?
O1 Sm1 Se2 141.71(3) 5_776 . ?
O1 Sm1 Se2 74.87(16) 3_455 1_565 ?
O1 Sm1 Se2 138.31(17) 3_445 1_565 ?
O1 Sm1 Se2 141.71(3) 5_776 1_565 ?
Se2 Sm1 Se2 75.70(3) . 1_565 ?
O1 Sm1 Se2 124.64(14) 3_455 7_665 ?
O1 Sm1 Se2 124.64(14) 3_445 7_665 ?
O1 Sm1 Se2 121.24(16) 5_776 7_665 ?
Se2 Sm1 Se2 61.23(2) . 7_665 ?
Se2 Sm1 Se2 61.23(2) 1_565 7_665 ?
O1 Sm1 Se1 77.19(15) 3_455 3 ?
O1 Sm1 Se1 138.84(17) 3_445 3 ?
O1 Sm1 Se1 67.51(12) 5_776 3 ?
Se2 Sm1 Se1 127.07(3) . 3 ?
Se2 Sm1 Se1 82.80(2) 1_565 3 ?
Se2 Sm1 Se1 65.97(2) 7_665 3 ?
O1 Sm1 Se1 138.84(17) 3_455 3_545 ?
O1 Sm1 Se1 77.19(15) 3_445 3_545 ?
O1 Sm1 Se1 67.51(12) 5_776 3_545 ?
Se2 Sm1 Se1 82.80(2) . 3_545 ?
Se2 Sm1 Se1 127.07(3) 1_565 3_545 ?
Se2 Sm1 Se1 65.97(2) 7_665 3_545 ?
Se1 Sm1 Se1 72.79(2) 3 3_545 ?
O1 Sm1 Se1 71.75(16) 3_455 . ?
O1 Sm1 Se1 71.75(16) 3_445 . ?
O1 Sm1 Se1 120.40(16) 5_776 . ?
Se2 Sm1 Se1 71.20(2) . . ?
Se2 Sm1 Se1 71.20(2) 1_565 . ?
Se2 Sm1 Se1 118.36(3) 7_665 . ?
Se1 Sm1 Se1 143.556(12) 3 . ?
Se1 Sm1 Se1 143.556(12) 3_545 . ?
O1 Sm1 Cr2 94.14(17) 3_455 . ?
O1 Sm1 Cr2 94.14(17) 3_445 . ?
O1 Sm1 Cr2 33.57(16) 5_776 . ?
Se2 Sm1 Cr2 127.297(19) . . ?
Se2 Sm1 Cr2 127.297(19) 1_565 . ?
Se2 Sm1 Cr2 87.68(2) 7_665 . ?
Se1 Sm1 Cr2 44.740(15) 3 . ?
Se1 Sm1 Cr2 44.740(15) 3_545 . ?
Se1 Sm1 Cr2 153.96(2) . . ?
O1 Sm1 Sm1 38.44(17) 3_455 7_676 ?
O1 Sm1 Sm1 93.11(15) 3_445 7_676 ?
O1 Sm1 Sm1 36.92(8) 5_776 7_676 ?
Se2 Sm1 Sm1 165.44(3) . 7_676 ?
Se2 Sm1 Sm1 110.011(15) 1_565 7_676 ?
Se2 Sm1 Sm1 133.33(2) 7_665 7_676 ?
Se1 Sm1 Sm1 67.45(2) 3 7_676 ?
Se1 Sm1 Sm1 102.81(2) 3_545 7_676 ?
Se1 Sm1 Sm1 97.51(2) . 7_676 ?
Cr2 Sm1 Sm1 60.620(14) . 7_676 ?
O1 Sm1 Sm1 93.11(15) 3_455 7_666 ?
O1 Sm1 Sm1 38.44(17) 3_445 7_666 ?
O1 Sm1 Sm1 36.92(8) 5_776 7_666 ?
Se2 Sm1 Sm1 110.011(15) . 7_666 ?
Se2 Sm1 Sm1 165.44(3) 1_565 7_666 ?
Se2 Sm1 Sm1 133.33(2) 7_665 7_666 ?
Se1 Sm1 Sm1 102.81(2) 3 7_666 ?
Se1 Sm1 Sm1 67.45(2) 3_545 7_666 ?
Se1 Sm1 Sm1 97.51(2) . 7_666 ?
Cr2 Sm1 Sm1 60.620(14) . 7_666 ?
Sm1 Sm1 Sm1 61.312(17) 7_676 7_666 ?
Cr1 Se1 Cr2 124.49(2) . 3_455 ?
Cr1 Se1 Cr2 124.49(2) . 3_445 ?
Cr2 Se1 Cr2 95.44(3) 3_455 3_445 ?
Cr1 Se1 Sm1 102.29(3) . 3_445 ?
Cr2 Se1 Sm1 126.91(4) 3_455 3_445 ?
Cr2 Se1 Sm1 73.895(17) 3_445 3_445 ?
Cr1 Se1 Sm1 102.29(3) . 3_455 ?
Cr2 Se1 Sm1 73.895(17) 3_455 3_455 ?
Cr2 Se1 Sm1 126.91(4) 3_445 3_455 ?
Sm1 Se1 Sm1 72.79(2) 3_445 3_455 ?
Cr1 Se1 Sm1 76.70(3) . . ?
Cr2 Se1 Sm1 77.10(2) 3_455 . ?
Cr2 Se1 Sm1 77.10(2) 3_445 . ?
Sm1 Se1 Sm1 143.557(12) 3_445 . ?
Sm1 Se1 Sm1 143.557(12) 3_455 . ?
Cr1 Se2 Cr1 97.30(3) 1_545 . ?
Cr1 Se2 Sm1 79.368(16) 1_545 1_545 ?
Cr1 Se2 Sm1 137.45(4) . 1_545 ?
Cr1 Se2 Sm1 137.45(4) 1_545 . ?
Cr1 Se2 Sm1 79.369(16) . . ?
Sm1 Se2 Sm1 75.70(3) 1_545 . ?
Cr1 Se2 Sm1 103.37(3) 1_545 7_665 ?
Cr1 Se2 Sm1 103.37(3) . 7_665 ?
Sm1 Se2 Sm1 118.77(2) 1_545 7_665 ?
Sm1 Se2 Sm1 118.77(2) . 7_665 ?
Se1 Cr1 Se1 180.0 . 5_675 ?
Se1 Cr1 Se2 86.42(3) . 5_665 ?
Se1 Cr1 Se2 93.58(3) 5_675 5_665 ?
Se1 Cr1 Se2 93.58(3) . 1_565 ?
Se1 Cr1 Se2 86.42(3) 5_675 1_565 ?
Se2 Cr1 Se2 180.0 5_665 1_565 ?
Se1 Cr1 Se2 86.42(3) . 5_675 ?
Se1 Cr1 Se2 93.58(3) 5_675 5_675 ?
Se2 Cr1 Se2 97.30(3) 5_665 5_675 ?
Se2 Cr1 Se2 82.70(3) 1_565 5_675 ?
Se1 Cr1 Se2 93.58(3) . . ?
Se1 Cr1 Se2 86.42(3) 5_675 . ?
Se2 Cr1 Se2 82.70(3) 5_665 . ?
Se2 Cr1 Se2 97.30(3) 1_565 . ?
Se2 Cr1 Se2 180.0 5_675 . ?
O1 Cr2 O1 180.0 . 5_776 ?
O1 Cr2 Se1 87.18(14) . 7_676 ?
O1 Cr2 Se1 92.82(14) 5_776 7_676 ?
O1 Cr2 Se1 92.82(14) . 3_545 ?
O1 Cr2 Se1 87.18(14) 5_776 3_545 ?
Se1 Cr2 Se1 180.0 7_676 3_545 ?
O1 Cr2 Se1 87.18(14) . 7_666 ?
O1 Cr2 Se1 92.82(14) 5_776 7_666 ?
Se1 Cr2 Se1 95.44(3) 7_676 7_666 ?
Se1 Cr2 Se1 84.56(3) 3_545 7_666 ?
O1 Cr2 Se1 92.82(14) . 3 ?
O1 Cr2 Se1 87.18(14) 5_776 3 ?
Se1 Cr2 Se1 84.56(3) 7_676 3 ?
Se1 Cr2 Se1 95.44(3) 3_545 3 ?
Se1 Cr2 Se1 180.0 7_666 3 ?
O1 Cr2 Sm1 138.8(2) . . ?
O1 Cr2 Sm1 41.2(2) 5_776 . ?
Se1 Cr2 Sm1 118.63(2) 7_676 . ?
Se1 Cr2 Sm1 61.37(2) 3_545 . ?
Se1 Cr2 Sm1 118.63(2) 7_666 . ?
Se1 Cr2 Sm1 61.37(2) 3 . ?
O1 Cr2 Sm1 41.2(2) . 5_776 ?
O1 Cr2 Sm1 138.8(2) 5_776 5_776 ?
Se1 Cr2 Sm1 61.37(2) 7_676 5_776 ?
Se1 Cr2 Sm1 118.63(2) 3_545 5_776 ?
Se1 Cr2 Sm1 61.37(2) 7_666 5_776 ?
Se1 Cr2 Sm1 118.63(2) 3 5_776 ?
Sm1 Cr2 Sm1 180.0 . 5_776 ?
Cr2 O1 Sm1 115.30(19) . 3_545 ?
Cr2 O1 Sm1 115.30(19) . 3 ?
Sm1 O1 Sm1 110.4(3) 3_545 3 ?
Cr2 O1 Sm1 105.2(3) . 5_776 ?
Sm1 O1 Sm1 104.6(2) 3_545 5_776 ?
Sm1 O1 Sm1 104.6(2) 3 5_776 ?

_refine_diff_density_max         2.039
_refine_diff_density_min         -2.631
_refine_diff_density_rms         0.485



