#------------------------------------------------------------------------------
#$Date: 2022-03-13 01:47:58 +0200 (Sun, 13 Mar 2022) $
#$Revision: 273678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709746.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_7709746
loop_
_publ_author_name
'Yan, Qiu-Nan'
'Liu, Bin-Wen'
'Jiang, Xiao-Ming'
'Zhao, Jin-Xu'
'Pei, Shao-Min'
'Chen, Wen-Fa'
'Guo, Guo-Cong'
_publ_section_title
;
 Photocurrent, Humidity Sensitive and Proton Conductive Properties of a
 New Sulfide Semiconductor CsCuS4
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00143H
_journal_year                    2022
_chemical_formula_moiety         'not measured'
_chemical_formula_sum            'Cs Cu S4'
_chemical_formula_weight         324.69
_chemical_melting_point          ?
_chemical_name_common            CsCuS4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                105.097(10)
_cell_angle_beta                 96.953(11)
_cell_angle_gamma                110.347(10)
_cell_formula_units_Z            2
_cell_length_a                   5.4472(7)
_cell_length_b                   7.2597(6)
_cell_length_c                   9.1804(13)
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3390
_cell_measurement_theta_min      2.3860
_cell_volume                     319.53(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4219
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         3.277
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.195
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.375
_exptl_crystal_density_meas      ?
_exptl_crystal_description       pin
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1020P)²+9.8952P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1073
_reflns_number_total             1181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00143h1.cif
_cod_data_source_block           CsCuS4
_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_original_cell_volume        319.53(7)
_cod_database_code               7709746
_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'
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
Cs1 Cs 0.37517(19) 0.64348(15) 0.25853(12) 0.0370(4) Uani 1 1 d . . . . .
Cu1 Cu 0.2537(4) 0.0084(3) 0.0099(2) 0.0331(5) Uani 1 1 d . . . . .
S1 S 0.0118(7) 0.0825(5) 0.8176(5) 0.0310(8) Uani 1 1 d . . . . .
S2 S 0.6742(7) 0.2811(5) 0.1364(5) 0.0311(8) Uani 1 1 d . . . . .
S3 S 0.0858(8) 0.1860(6) 0.3682(4) 0.0355(9) Uani 1 1 d . . . . .
S4 S 0.7403(8) 0.2422(7) 0.3517(5) 0.0400(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
S S 0.1246 0.1234 '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
S1 Cs1 S1 102.37(9) 2_566 2_666 ?
S1 Cs1 S2 151.98(10) 2_566 . ?
S1 Cs1 S2 73.19(8) 2_666 . ?
S1 Cs1 S3 120.22(9) 2_566 . ?
S1 Cs1 S3 137.36(9) 2_666 . ?
S2 Cs1 S3 68.16(9) . . ?
S1 Cs1 S2 72.53(8) 2_566 1_455 ?
S1 Cs1 S2 152.36(10) 2_666 1_455 ?
S2 Cs1 S2 98.34(9) . 1_455 ?
S3 Cs1 S2 53.77(9) . 1_455 ?
S1 Cs1 S4 86.94(10) 2_566 2_666 ?
S1 Cs1 S4 121.61(10) 2_666 2_666 ?
S2 Cs1 S4 119.36(10) . 2_666 ?
S3 Cs1 S4 66.65(10) . 2_666 ?
S2 Cs1 S4 85.68(9) 1_455 2_666 ?
S1 Cs1 S2 64.00(9) 2_566 2_665 ?
S1 Cs1 S2 64.64(8) 2_666 2_665 ?
S2 Cs1 S2 90.06(9) . 2_665 ?
S3 Cs1 S2 131.04(8) . 2_665 ?
S2 Cs1 S2 89.60(9) 1_455 2_665 ?
S4 Cs1 S2 150.58(10) 2_666 2_665 ?
S1 Cs1 S3 124.98(10) 2_566 2_666 ?
S1 Cs1 S3 73.94(9) 2_666 2_666 ?
S2 Cs1 S3 81.17(9) . 2_666 ?
S3 Cs1 S3 82.88(9) . 2_666 ?
S2 Cs1 S3 131.79(9) 1_455 2_666 ?
S4 Cs1 S3 55.26(9) 2_666 2_666 ?
S2 Cs1 S3 138.42(8) 2_665 2_666 ?
S1 Cs1 S4 61.96(9) 2_566 1_565 ?
S1 Cs1 S4 51.86(8) 2_666 1_565 ?
S2 Cs1 S4 124.29(8) . 1_565 ?
S3 Cs1 S4 152.72(9) . 1_565 ?
S2 Cs1 S4 134.18(9) 1_455 1_565 ?
S4 Cs1 S4 86.92(11) 2_666 1_565 ?
S2 Cs1 S4 75.72(8) 2_665 1_565 ?
S3 Cs1 S4 76.18(9) 2_666 1_565 ?
S1 Cs1 S4 89.57(9) 2_566 1_455 ?
S1 Cs1 S4 167.91(9) 2_666 1_455 ?
S2 Cs1 S4 95.38(9) . 1_455 ?
S3 Cs1 S4 30.64(9) . 1_455 ?
S2 Cs1 S4 30.93(9) 1_455 1_455 ?
S4 Cs1 S4 60.22(11) 2_666 1_455 ?
S2 Cs1 S4 120.46(8) 2_665 1_455 ?
S3 Cs1 S4 100.86(9) 2_666 1_455 ?
S4 Cs1 S4 138.39(11) 1_565 1_455 ?
S1 Cs1 Cu1 34.87(7) 2_566 1_565 ?
S1 Cs1 Cu1 71.37(7) 2_666 1_565 ?
S2 Cs1 Cu1 123.44(8) . 1_565 ?
S3 Cs1 Cu1 147.27(7) . 1_565 ?
S2 Cs1 Cu1 93.50(7) 1_455 1_565 ?
S4 Cs1 Cu1 116.55(8) 2_666 1_565 ?
S2 Cs1 Cu1 34.74(6) 2_665 1_565 ?
S3 Cs1 Cu1 127.09(7) 2_666 1_565 ?
S4 Cs1 Cu1 50.99(7) 1_565 1_565 ?
S4 Cs1 Cu1 119.45(7) 1_455 1_565 ?
S1 Cs1 Cu1 73.16(7) 2_566 2_665 ?
S1 Cs1 Cu1 34.39(7) 2_666 2_665 ?
S2 Cs1 Cu1 91.40(7) . 2_665 ?
S3 Cs1 Cu1 156.84(7) . 2_665 ?
S2 Cs1 Cu1 122.77(7) 1_455 2_665 ?
S4 Cs1 Cu1 135.85(8) 2_666 2_665 ?
S2 Cs1 Cu1 33.85(6) 2_665 2_665 ?
S3 Cs1 Cu1 105.40(7) 2_666 2_665 ?
S4 Cs1 Cu1 48.93(7) 1_565 2_665 ?
S4 Cs1 Cu1 153.59(7) 1_455 2_665 ?
Cu1 Cs1 Cu1 38.93(5) 1_565 2_665 ?
S1 Cu1 S2 112.62(15) 2_556 . ?
S1 Cu1 S1 109.68(13) 2_556 1_554 ?
S2 Cu1 S1 112.26(15) . 1_554 ?
S1 Cu1 S2 110.61(15) 2_556 2_655 ?
S2 Cu1 S2 108.58(12) . 2_655 ?
S1 Cu1 S2 102.64(15) 1_554 2_655 ?
S1 Cu1 Cu1 55.21(11) 2_556 2 ?
S2 Cu1 Cu1 131.52(14) . 2 ?
S1 Cu1 Cu1 54.47(11) 1_554 2 ?
S2 Cu1 Cu1 119.67(14) 2_655 2 ?
S1 Cu1 Cu1 129.11(14) 2_556 2_655 ?
S2 Cu1 Cu1 54.60(11) . 2_655 ?
S1 Cu1 Cu1 120.76(14) 1_554 2_655 ?
S2 Cu1 Cu1 53.98(10) 2_655 2_655 ?
Cu1 Cu1 Cu1 172.44(15) 2 2_655 ?
S1 Cu1 Cs1 58.55(10) 2_556 1_545 ?
S2 Cu1 Cs1 93.16(11) . 1_545 ?
S1 Cu1 Cs1 154.53(11) 1_554 1_545 ?
S2 Cu1 Cs1 66.02(11) 2_655 1_545 ?
Cu1 Cu1 Cs1 109.66(10) 2 1_545 ?
Cu1 Cu1 Cs1 72.39(8) 2_655 1_545 ?
S1 Cu1 Cs1 157.80(11) 2_556 2_665 ?
S2 Cu1 Cs1 64.17(11) . 2_665 ?
S1 Cu1 Cs1 56.96(10) 1_554 2_665 ?
S2 Cu1 Cs1 90.54(11) 2_655 2_665 ?
Cu1 Cu1 Cs1 108.94(10) 2 2_665 ?
Cu1 Cu1 Cs1 68.68(8) 2_655 2_665 ?
Cs1 Cu1 Cs1 141.07(5) 1_545 2_665 ?
S1 Cu1 Cs1 85.22(10) 2_556 . ?
S2 Cu1 Cs1 54.96(10) . . ?
S1 Cu1 Cs1 79.48(10) 1_554 . ?
S2 Cu1 Cs1 161.66(11) 2_655 . ?
Cu1 Cu1 Cs1 76.63(8) 2 . ?
Cu1 Cu1 Cs1 109.05(9) 2_655 . ?
Cs1 Cu1 Cs1 118.77(5) 1_545 . ?
Cs1 Cu1 Cs1 75.21(4) 2_665 . ?
S3 S1 Cu1 107.15(19) 2_556 2_556 ?
S3 S1 Cu1 99.69(19) 2_556 1_556 ?
Cu1 S1 Cu1 70.32(13) 2_556 1_556 ?
S3 S1 Cs1 110.82(18) 2_556 2_566 ?
Cu1 S1 Cs1 86.58(11) 2_556 2_566 ?
Cu1 S1 Cs1 146.17(16) 1_556 2_566 ?
S3 S1 Cs1 95.17(17) 2_556 2_666 ?
Cu1 S1 Cs1 151.32(16) 2_556 2_666 ?
Cu1 S1 Cs1 88.65(11) 1_556 2_666 ?
Cs1 S1 Cs1 102.37(9) 2_566 2_666 ?
S4 S2 Cu1 101.89(19) . . ?
S4 S2 Cu1 97.83(19) . 2_655 ?
Cu1 S2 Cu1 71.42(12) . 2_655 ?
S4 S2 Cs1 94.14(17) . . ?
Cu1 S2 Cs1 92.40(12) . . ?
Cu1 S2 Cs1 161.52(15) 2_655 . ?
S4 S2 Cs1 84.98(16) . 1_655 ?
Cu1 S2 Cs1 166.84(16) . 1_655 ?
Cu1 S2 Cs1 96.69(12) 2_655 1_655 ?
Cs1 S2 Cs1 98.34(8) . 1_655 ?
S4 S2 Cs1 174.23(19) . 2_665 ?
Cu1 S2 Cs1 81.98(12) . 2_665 ?
Cu1 S2 Cs1 79.24(12) 2_655 2_665 ?
Cs1 S2 Cs1 89.94(9) . 2_665 ?
Cs1 S2 Cs1 90.40(9) 1_655 2_665 ?
S4 S3 S1 104.0(2) 1_455 2_556 ?
S4 S3 Cs1 85.93(19) 1_455 . ?
S1 S3 Cs1 111.00(18) 2_556 . ?
S4 S3 Cs1 125.90(19) 1_455 2_666 ?
S1 S3 Cs1 124.20(19) 2_556 2_666 ?
Cs1 S3 Cs1 97.12(9) . 2_666 ?
S3 S4 S2 104.8(2) 1_655 . ?
S3 S4 Cs1 106.06(19) 1_655 2_666 ?
S2 S4 Cs1 146.2(2) . 2_666 ?
S3 S4 Cs1 84.47(18) 1_655 1_545 ?
S2 S4 Cs1 103.27(17) . 1_545 ?
Cs1 S4 Cs1 93.08(10) 2_666 1_545 ?
S3 S4 Cs1 63.43(16) 1_655 1_655 ?
S2 S4 Cs1 64.10(15) . 1_655 ?
Cs1 S4 Cs1 119.78(11) 2_666 1_655 ?
Cs1 S4 Cs1 138.39(11) 1_545 1_655 ?
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
Cs1 S1 3.489(4) 2_566 ?
Cs1 S1 3.502(4) 2_666 ?
Cs1 S2 3.566(4) . ?
Cs1 S3 3.607(4) . ?
Cs1 S2 3.633(4) 1_455 ?
Cs1 S4 3.640(4) 2_666 ?
Cs1 S2 3.797(4) 2_665 ?
Cs1 S3 3.837(4) 2_666 ?
Cs1 S4 3.901(5) 1_565 ?
Cs1 S4 4.023(4) 1_455 ?
Cs1 Cu1 4.082(2) 1_565 ?
Cs1 Cu1 4.177(2) 2_665 ?
Cu1 S1 2.338(4) 2_556 ?
Cu1 S2 2.349(4) . ?
Cu1 S1 2.360(4) 1_554 ?
Cu1 S2 2.368(4) 2_655 ?
Cu1 Cu1 2.705(4) 2 ?
Cu1 Cu1 2.754(4) 2_655 ?
Cu1 Cs1 4.082(2) 1_545 ?
Cu1 Cs1 4.177(2) 2_665 ?
S1 S3 2.079(6) 2_556 ?
S1 Cu1 2.338(4) 2_556 ?
S1 Cu1 2.360(4) 1_556 ?
S1 Cs1 3.489(4) 2_566 ?
S1 Cs1 3.502(4) 2_666 ?
S2 S4 2.076(6) . ?
S2 Cu1 2.368(4) 2_655 ?
S2 Cs1 3.633(4) 1_655 ?
S2 Cs1 3.797(4) 2_665 ?
S3 S4 2.056(6) 1_455 ?
S3 S1 2.079(6) 2_556 ?
S3 Cs1 3.837(4) 2_666 ?
S4 S3 2.056(6) 1_655 ?
S4 Cs1 3.640(4) 2_666 ?
S4 Cs1 3.901(5) 1_545 ?
S4 Cs1 4.023(4) 1_655 ?
