#------------------------------------------------------------------------------
#$Date: 2022-04-12 02:20:05 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274464 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709999.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709999
loop_
_publ_author_name
'Jiang, Lin-Tao'
'Li, Ming-Ze'
'Jiang, Xiao-Ming'
'Liu, Bin-Wen'
'Guo, Guo-Cong'
_publ_section_title
;
 AIn4S6Cl (A = Rb and Cs) and Pb5Sn3Q10Cl2 (Q = S and Se): quaternary
 chalcohalides with mixed anionic coordination exhibit photocurrent
 responses
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00350C
_journal_year                    2022
_chemical_formula_moiety         'Cl2 Pb5 Se10 Sn3'
_chemical_formula_sum            'Cl2 Pb5 Se10 Sn3'
_chemical_formula_weight         2252.52
_chemical_melting_point          ?
_chemical_name_common            Pb5Sn3Se10Cl2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.2415(9)
_cell_length_b                   12.3226(5)
_cell_length_c                   4.0333(2)
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7530
_cell_measurement_theta_min      1.8530
_cell_volume                     1055.72(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 1.002
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5292
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    60.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.086
_exptl_crystal_density_meas      ?
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_refine_diff_density_max         4.275
_refine_diff_density_min         -4.606
_refine_diff_density_rms         1.146
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0953P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                559
_reflns_number_total             584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00350c2.cif
_cod_data_source_block           Pb5Sn3Se10Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709999
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
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
Pb1 Pb 0.35589(3) 0.18530(5) 0.0000 0.0227(4) Uani 1 2 d S T P . .
Pb2 Pb 0.0000 0.0000 1.0000 0.0617(7) Uani 1 8 d S T P . .
Sn1 Sn 0.5000 0.0000 0.5000 0.0114(5) Uani 1 8 d S T P . .
Sn2 Sn 0.16503(7) 0.0000 0.5000 0.0118(4) Uani 1 4 d S T P . .
Se1 Se 0.5000 0.15032(16) 0.0000 0.0100(5) Uani 1 4 d S T P . .
Se2 Se 0.23914(9) 0.0000 0.0000 0.0121(5) Uani 1 4 d S T P . .
Se3 Se 0.41525(8) 0.34967(12) 0.5000 0.0140(4) Uani 1 2 d S T P . .
Se4 Se 0.37435(10) 0.0000 0.5000 0.0098(5) Uani 1 4 d S T P . .
Cl1 Cl 0.2500 0.2500 0.5000 0.0174(11) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Se4 Pb1 Se4 82.076(18) 1_554 . ?
Se4 Pb1 Se1 76.70(5) 1_554 . ?
Se4 Pb1 Se1 76.70(5) . . ?
Se4 Pb1 Se3 90.38(3) 1_554 1_554 ?
Se4 Pb1 Se3 148.68(5) . 1_554 ?
Se1 Pb1 Se3 71.98(5) . 1_554 ?
Se4 Pb1 Se3 148.68(5) 1_554 . ?
Se4 Pb1 Se3 90.38(3) . . ?
Se1 Pb1 Se3 71.98(5) . . ?
Se3 Pb1 Se3 80.41(4) 1_554 . ?
Se4 Sn1 Se4 180.0 . 9_656 ?
Se4 Sn1 Se1 90.0 . . ?
Se4 Sn1 Se1 90.0 9_656 . ?
Se4 Sn1 Se1 90.0 . 1_556 ?
Se4 Sn1 Se1 90.0 9_656 1_556 ?
Se1 Sn1 Se1 94.86(6) . 1_556 ?
Se4 Sn1 Se1 90.0 . 9_655 ?
Se4 Sn1 Se1 90.0 9_656 9_655 ?
Se1 Sn1 Se1 85.14(6) . 9_655 ?
Se1 Sn1 Se1 180.0 1_556 9_655 ?
Se4 Sn1 Se1 90.0 . 9_656 ?
Se4 Sn1 Se1 90.0 9_656 9_656 ?
Se1 Sn1 Se1 180.0 . 9_656 ?
Se1 Sn1 Se1 85.14(6) 1_556 9_656 ?
Se1 Sn1 Se1 94.86(6) 9_655 9_656 ?
Se3 Sn2 Se3 94.74(8) 15_545 13_556 ?
Se3 Sn2 Se2 114.63(3) 15_545 . ?
Se3 Sn2 Se2 114.63(3) 13_556 . ?
Se3 Sn2 Se2 114.63(3) 15_545 1_556 ?
Se3 Sn2 Se2 114.63(3) 13_556 1_556 ?
Se2 Sn2 Se2 104.05(9) . 1_556 ?
Sn1 Se1 Sn1 94.86(6) 1_554 . ?
Sn1 Se1 Pb1 95.41(2) 1_554 . ?
Sn1 Se1 Pb1 95.41(2) . . ?
Sn1 Se1 Pb1 95.41(2) 1_554 11_655 ?
Sn1 Se1 Pb1 95.41(2) . 11_655 ?
Pb1 Se1 Pb1 163.97(8) . 11_655 ?
Sn2 Se2 Sn2 104.05(9) 1_554 . ?
Sn2 Se3 Pb1 101.75(5) 13_556 . ?
Sn2 Se3 Pb1 101.75(5) 13_556 1_556 ?
Pb1 Se3 Pb1 80.41(4) . 1_556 ?
Sn1 Se4 Pb1 97.34(4) . . ?
Sn1 Se4 Pb1 97.34(4) . 3 ?
Pb1 Se4 Pb1 96.04(2) . 3 ?
Sn1 Se4 Pb1 97.34(4) . 1_556 ?
Pb1 Se4 Pb1 82.076(18) . 1_556 ?
Pb1 Se4 Pb1 165.33(8) 3 1_556 ?
Sn1 Se4 Pb1 97.34(4) . 3_556 ?
Pb1 Se4 Pb1 165.33(8) . 3_556 ?
Pb1 Se4 Pb1 82.075(18) 3 3_556 ?
Pb1 Se4 Pb1 96.04(2) 1_556 3_556 ?
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
Pb1 Se4 3.0715(6) 1_554 ?
Pb1 Se4 3.0716(6) . ?
Pb1 Se1 3.0914(7) . ?
Pb1 Se3 3.1240(12) 1_554 ?
Pb1 Se3 3.1241(12) . ?
Sn1 Se4 2.669(2) . ?
Sn1 Se4 2.669(2) 9_656 ?
Sn1 Se1 2.7382(13) . ?
Sn1 Se1 2.7383(13) 1_556 ?
Sn1 Se1 2.7383(13) 9_655 ?
Sn1 Se1 2.7383(13) 9_656 ?
Sn2 Se3 2.5178(18) 15_545 ?
Sn2 Se3 2.5178(18) 13_556 ?
Sn2 Se2 2.5584(15) . ?
Sn2 Se2 2.5584(15) 1_556 ?
Se1 Sn1 2.7382(13) 1_554 ?
Se1 Pb1 3.0914(7) 11_655 ?
Se2 Sn2 2.5583(15) 1_554 ?
Se3 Sn2 2.5179(18) 13_556 ?
Se3 Pb1 3.1241(12) 1_556 ?
Se4 Pb1 3.0716(6) 3 ?
Se4 Pb1 3.0716(6) 1_556 ?
Se4 Pb1 3.0716(6) 3_556 ?
