#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:13:29 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128629.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_7128629
loop_
_publ_author_name
'Gao, Lihua'
'Chu, Yu'
'Wu, Xiaowen'
'Zhang, Bingbing'
'Wu, Kui'
_publ_section_title
;
 From thiophosphate to chalcohalide: mixed-anion
 AgSₓCly ligands concurrently enhancing nonlinear
 optical effects and laser-damage threshold.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8218
_journal_page_last               8221
_journal_paper_doi               10.1039/d1cc02656a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'Ag5 Cl2 P S4'
_chemical_formula_weight         769.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           38
_space_group_name_Hall           'A 2 -2'
_space_group_name_H-M_alt        'A m m 2'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-07-03 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.44(3)
_cell_length_b                   11.17(4)
_cell_length_c                   6.30(2)
_cell_measurement_reflns_used    531
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      3.65
_cell_volume                     524(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1330
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.898
_diffrn_reflns_theta_max         24.898
_diffrn_reflns_theta_min         2.737
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.877
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4940
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.447
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(19)
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         491
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0513
_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)+(0.1102P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1697
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                427
_reflns_number_total             491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02656a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7128629.cif.'
_cod_database_code               7128629
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.4940
_shelx_estimated_absorpt_t_max   0.7456
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
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
Ag1 Ag 0.500000 0.500000 0.9009(7) 0.0504(14) Uani 1 4 d S T P . .
Ag2 Ag 1.2207(3) 0.1888(2) 0.8748(4) 0.0551(12) Uani 1 1 d . . . . .
S1 S 1.000000 0.3511(7) 0.7598(11) 0.0227(18) Uani 1 2 d S T P . .
P1 P 1.000000 0.500000 0.9568(15) 0.016(2) Uani 1 4 d S T P . .
S2 S 0.7735(10) 0.500000 1.1448(12) 0.0211(18) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.6723(8) 0.6122(14) 0.035(2) Uani 1 2 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
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
S2 Ag1 S2 105.9(5) . 2_665 ?
S2 Ag1 Cl1 114.46(19) . 2_665 ?
S2 Ag1 Cl1 114.46(19) 2_665 2_665 ?
S2 Ag1 Cl1 114.46(19) . . ?
S2 Ag1 Cl1 114.46(19) 2_665 . ?
Cl1 Ag1 Cl1 93.2(5) 2_665 . ?
S1 Ag2 S2 115.8(3) . 6_754 ?
S1 Ag2 Cl1 137.5(3) . 5_645 ?
S2 Ag2 Cl1 104.9(3) 6_754 5_645 ?
S1 Ag2 S1 89.0(3) . 6_755 ?
S2 Ag2 S1 110.5(3) 6_754 6_755 ?
Cl1 Ag2 S1 87.7(3) 5_645 6_755 ?
S1 Ag2 Ag2 49.9(2) . 4_755 ?
S2 Ag2 Ag2 90.97(17) 6_754 4_755 ?
Cl1 Ag2 Ag2 144.0(2) 5_645 4_755 ?
S1 Ag2 Ag2 56.36(16) 6_755 4_755 ?
P1 S1 Ag2 113.5(3) . 4_755 ?
P1 S1 Ag2 113.5(3) . . ?
Ag2 S1 Ag2 80.2(4) 4_755 . ?
P1 S1 Ag2 127.6(3) . 6_754 ?
Ag2 S1 Ag2 76.7(2) 4_755 6_754 ?
Ag2 S1 Ag2 118.9(3) . 6_754 ?
P1 S1 Ag2 127.6(3) . 7_554 ?
Ag2 S1 Ag2 118.9(3) 4_755 7_554 ?
Ag2 S1 Ag2 76.7(2) . 7_554 ?
Ag2 S1 Ag2 67.3(3) 6_754 7_554 ?
S2 P1 S2 109.8(7) 2_765 . ?
S2 P1 S1 110.1(2) 2_765 2_765 ?
S2 P1 S1 110.1(2) . 2_765 ?
S2 P1 S1 110.1(2) 2_765 . ?
S2 P1 S1 110.1(2) . . ?
S1 P1 S1 106.5(6) 2_765 . ?
P1 S2 Ag1 107.8(5) . . ?
P1 S2 Ag2 108.2(3) . 8_755 ?
Ag1 S2 Ag2 110.8(2) . 8_755 ?
P1 S2 Ag2 108.2(3) . 6_755 ?
Ag1 S2 Ag2 110.8(2) . 6_755 ?
Ag2 S2 Ag2 111.0(4) 8_755 6_755 ?
Ag2 Cl1 Ag2 108.1(4) 5_454 8_754 ?
Ag2 Cl1 Ag1 116.9(3) 5_454 . ?
Ag2 Cl1 Ag1 116.9(3) 8_754 . ?
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
Ag1 S2 2.551(11) . ?
Ag1 S2 2.551(11) 2_665 ?
Ag1 Cl1 2.649(11) 2_665 ?
Ag1 Cl1 2.649(11) . ?
Ag2 S1 2.551(9) . ?
Ag2 S2 2.560(9) 6_754 ?
Ag2 Cl1 2.568(9) 5_645 ?
Ag2 S1 2.964(10) 6_755 ?
Ag2 Ag2 3.284(13) 4_755 ?
S1 P1 2.075(11) . ?
P1 S2 2.061(11) 2_765 ?
P1 S2 2.061(11) . ?
