#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:57:50 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570384.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_1570384
loop_
_publ_author_name
'Mathuri, Ashis'
'Pal, Buddhadeb'
'Pramanik, Milan'
'Manna, Anupam'
'Mal, Prasenjit'
_publ_section_title
;
 Enhancing the photocatalytic efficiency and stability of CsPbBr3
 nanocrystals for visible-light driven aerobic diaryl thio/seleno
 etherification
;
_journal_issue                   1
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              183
_journal_page_last               189
_journal_paper_doi               10.1039/D3CY01478A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C15 H12 F4 O3 S'
_chemical_formula_sum            'C15 H12 F4 O3 S'
_chemical_formula_weight         348.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-05
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-09-05 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.667(4)
_cell_angle_beta                 105.074(4)
_cell_angle_gamma                107.794(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9500(4)
_cell_length_b                   9.8071(6)
_cell_length_c                   11.6221(5)
_cell_measurement_reflns_used    8873
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5420
_cell_measurement_theta_min      3.6300
_cell_volume                     724.72(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  38.00   0.50    2.88    --    3.51 -96.00  43.00  112
  2  ω    -18.00  30.00   0.50    2.88    --   -4.29 -96.00  43.00   96
  3  ω    -15.00  39.00   0.50    2.88    --    3.51 -99.00   0.00  108
  4  ω    -59.00  15.00   0.50    2.88    --    3.51 -57.00-150.00  148
  5  ω    -42.00  19.00   0.50    2.88    --   -4.29 -77.00 -60.00  122
  6  ω    -38.00  19.00   0.50    2.88    --   -4.29 -77.00 120.00  114
  7  ω    -24.00  18.00   0.50    2.88    --   -4.29  77.00  60.00   84
  8  ω    -15.00  14.00   0.50    2.88    --   -4.29  77.00 150.00   58
  9  ω     -4.00  59.00   0.50    2.88    --   -4.29  37.00 150.00  126
 10  ω      6.00  32.00   0.50    2.88    --   -4.29 -99.00 150.00   52
 11  ω    -15.00  10.00   0.50    2.88    --   -4.29 -99.00  60.00   50
 12  ω    -27.00  18.00   0.50    2.88    --   -4.29  77.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0595442000
_diffrn_orient_matrix_UB_12      0.0446814000
_diffrn_orient_matrix_UB_13      0.0082814000
_diffrn_orient_matrix_UB_21      -0.0667584000
_diffrn_orient_matrix_UB_22      -0.0234515000
_diffrn_orient_matrix_UB_23      -0.0589326000
_diffrn_orient_matrix_UB_31      -0.0666356000
_diffrn_orient_matrix_UB_32      -0.0572763000
_diffrn_orient_matrix_UB_33      0.0222009000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13243
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.485
_diffrn_reflns_theta_min         3.649
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0313
_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)+(0.0391P)²+0.3655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3138
_reflns_number_total             3515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy01478a2.cif
_cod_data_source_block           pm_am_958_auto
_cod_depositor_comments          'Adding full bibliography for 1570384.cif.'
_cod_database_code               1570384
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         ' C H S O F'
_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_max   0.973
_shelx_estimated_absorpt_t_min   0.946
_diffrn_oxdiff_digest_frames
;
010f8604dbf567c50d3375236234ae775f000255a02
;
_diffrn_oxdiff_digest_hkl
;
012f0455775ee4c313bd00b10df488c91c24d5
;
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00M(H00M)
2.b Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00L(H00D,H00E,H00F), C00N(H00G,H00I,H00K)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.645
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
S001 S 0.26754(5) 0.66545(3) 0.75706(3) 0.01281(9) Uani 1 1 d . . . . .
F002 F 0.11564(13) 0.33954(8) 0.75659(7) 0.02202(18) Uani 1 1 d . . . . .
F003 F 0.35082(12) 0.70944(8) 0.51826(7) 0.01883(17) Uani 1 1 d . . . . .
F004 F 0.29380(13) 0.51271(10) 0.34298(7) 0.0256(2) Uani 1 1 d . . . . .
F005 F 0.06746(14) 0.14304(9) 0.58184(8) 0.0285(2) Uani 1 1 d . . . . .
O006 O 0.56956(13) 0.52814(9) 0.87591(8) 0.01420(19) Uani 1 1 d . . . . .
O007 O 1.19410(14) 0.91904(10) 0.91557(9) 0.01706(19) Uani 1 1 d . . . . .
O008 O 0.50825(14) 0.95384(10) 0.71666(9) 0.0177(2) Uani 1 1 d . . . . .
C009 C 0.67291(19) 0.66526(13) 0.85995(10) 0.0121(2) Uani 1 1 d . . . . .
C00A C 0.6400(2) 0.88434(13) 0.77609(11) 0.0133(2) Uani 1 1 d . . . . .
C00B C 0.54459(19) 0.74348(13) 0.79942(11) 0.0121(2) Uani 1 1 d . . . . .
C00C C 0.28066(19) 0.56995(13) 0.53623(11) 0.0144(2) Uani 1 1 d . . . . .
C00D C 0.23742(18) 0.53188(13) 0.64389(11) 0.0133(2) Uani 1 1 d . . . . .
C00E C 0.16413(19) 0.38533(14) 0.65590(12) 0.0158(3) Uani 1 1 d . . . . .
C00F C 0.98058(19) 0.86805(13) 0.87449(11) 0.0138(2) Uani 1 1 d . . . . .
C00G C 0.6939(2) 0.44373(13) 0.93427(12) 0.0173(3) Uani 1 1 d . . . . .
H00A H 0.790766 0.436258 0.888274 0.026 Uiso 1 1 calc GR . . . .
H00B H 0.601785 0.347282 0.939582 0.026 Uiso 1 1 calc GR . . . .
H00C H 0.774630 0.489720 1.015015 0.026 Uiso 1 1 calc GR . . . .
C00H C 0.8587(2) 0.94783(13) 0.81328(11) 0.0148(2) Uani 1 1 d . . . . .
H00H H 0.922655 1.043290 0.797128 0.018 Uiso 1 1 calc R . . . .
C00I C 0.2529(2) 0.46739(15) 0.44590(11) 0.0179(3) Uani 1 1 d . . . . .
C00J C 0.88999(19) 0.72700(13) 0.89781(11) 0.0134(2) Uani 1 1 d . . . . .
H00J H 0.975785 0.673956 0.939047 0.016 Uiso 1 1 calc R . . . .
C00K C 0.1379(2) 0.28371(14) 0.56473(13) 0.0193(3) Uani 1 1 d . . . . .
C00L C 1.2963(2) 1.06395(14) 0.89602(13) 0.0186(3) Uani 1 1 d . . . . .
H00D H 1.264540 1.073441 0.809832 0.028 Uiso 1 1 calc GR . . . .
H00E H 1.448588 1.087793 0.929934 0.028 Uiso 1 1 calc GR . . . .
H00F H 1.245558 1.129793 0.934895 0.028 Uiso 1 1 calc GR . . . .
C00M C 0.1814(2) 0.32239(15) 0.45819(12) 0.0201(3) Uani 1 1 d . . . . .
H00M H 0.162987 0.252001 0.395935 0.024 Uiso 1 1 calc R . . . .
C00N C 0.5985(2) 1.09065(16) 0.67854(16) 0.0295(3) Uani 1 1 d . . . . .
H00G H 0.689190 1.081593 0.628870 0.044 Uiso 1 1 calc GR . . . .
H00I H 0.682185 1.159499 0.748767 0.044 Uiso 1 1 calc GR . . . .
H00K H 0.486262 1.124877 0.631809 0.044 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C00B S001 C00D 99.70(6) . . ?
C009 O006 C00G 117.30(10) . . ?
C00F O007 C00L 117.36(10) . . ?
C00A O008 C00N 118.11(11) . . ?
O006 C009 C00B 115.42(11) . . ?
O006 C009 C00J 123.80(11) . . ?
C00J C009 C00B 120.77(11) . . ?
O008 C00A C00B 116.14(11) . . ?
O008 C00A C00H 122.85(11) . . ?
C00H C00A C00B 121.01(11) . . ?
C009 C00B S001 120.12(9) . . ?
C00A C00B S001 121.00(9) . . ?
C00A C00B C009 118.86(11) . . ?
F003 C00C C00D 119.97(11) . . ?
F003 C00C C00I 118.47(11) . . ?
C00I C00C C00D 121.56(12) . . ?
C00C C00D S001 120.75(10) . . ?
C00C C00D C00E 116.78(11) . . ?
C00E C00D S001 122.44(10) . . ?
F002 C00E C00D 120.48(11) . . ?
F002 C00E C00K 118.51(12) . . ?
C00K C00E C00D 121.01(12) . . ?
O007 C00F C00H 123.68(11) . . ?
O007 C00F C00J 114.68(11) . . ?
C00H C00F C00J 121.64(12) . . ?
C00F C00H C00A 118.58(11) . . ?
F004 C00I C00C 118.09(12) . . ?
F004 C00I C00M 120.31(12) . . ?
C00M C00I C00C 121.58(12) . . ?
C009 C00J C00F 119.12(11) . . ?
F005 C00K C00E 118.34(12) . . ?
F005 C00K C00M 119.81(12) . . ?
C00M C00K C00E 121.85(12) . . ?
C00I C00M C00K 117.21(12) . . ?
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
S001 C00B 1.7701(12) . ?
S001 C00D 1.7717(12) . ?
F002 C00E 1.3452(15) . ?
F003 C00C 1.3434(14) . ?
F004 C00I 1.3495(15) . ?
F005 C00K 1.3516(15) . ?
O006 C009 1.3577(14) . ?
O006 C00G 1.4276(15) . ?
O007 C00F 1.3611(15) . ?
O007 C00L 1.4318(15) . ?
O008 C00A 1.3576(15) . ?
O008 C00N 1.4262(16) . ?
C009 C00B 1.4082(17) . ?
C009 C00J 1.3880(17) . ?
C00A C00B 1.4013(17) . ?
C00A C00H 1.3995(18) . ?
C00C C00D 1.3903(18) . ?
C00C C00I 1.3793(18) . ?
C00D C00E 1.3924(18) . ?
C00E C00K 1.3830(19) . ?
C00F C00H 1.3930(18) . ?
C00F C00J 1.3960(17) . ?
C00I C00M 1.378(2) . ?
C00K C00M 1.380(2) . ?
