Quantitative evaluation of the electronic features involving "nucleophilic-electrophilic" character in the chalcogen sulfur.
Mandal, Koushik; Hasija, Avantika; Shukla, Rahul; Hathwar, Venkatesha R.; Chopra, Deepak; Physical chemistry chemical physics : PCCP 25 (2023) 19427–19434; doi:10.1039/d3cp02526h

data_7246964
_publ_section_title
;
 Quantitative evaluation of the electronic features involving
 "nucleophilic-electrophilic" character in the chalcogen sulfur.
;
_journal_issue                   29
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19427
_journal_page_last               19434
_journal_paper_doi               10.1039/d3cp02526h
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C5 H3 Br O S'
_chemical_formula_sum            'C5 H3 Br O S'
_chemical_formula_weight         191.04
_chemical_name_systematic        1C
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.856(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1013(2)
_cell_length_b                   8.5014(3)
_cell_length_c                   17.1726(6)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      3.37
_cell_volume                     598.69(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6373
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.566
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    7.098
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.1661
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0559 before and 0.0352 after correction.
The Ratio of minimum to maximum transmission is 0.2213.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method 'Slow evaporation from cyclohexane'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+0.4825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1472
_reflns_number_total             1674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp02526h2.cif
_cod_data_source_block           1C
_cod_depositor_comments
'Adding full bibliography for 7246960--7246964.cif.'
_cod_database_code               7246964
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.607
_shelx_estimated_absorpt_t_min   0.125
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C4(H4)
;
_shelx_res_checksum              17081
_olex2_submission_special_instructions 'No special instructions were received'