An intramolecular 1,5-chalcogen bond on the conformational preference of carbonyl thiocarbamate species
Channar, Pervaiz Ali; Saeed, Aamer; Larik, Fayaz Ali; Flörke, Ulrich; El-Seedi, Hesham; Rodríguez Pirani, Lucas S.; Erben, Mauricio F.; New Journal of Chemistry 44 (2020) 5243–5253; doi:10.1039/C9NJ06417F

data_7059347
_publ_section_title
;
 An intramolecular 1,5-chalcogen bond on the conformational preference of
 carbonyl thiocarbamate species
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5243
_journal_page_last               5253
_journal_paper_doi               10.1039/C9NJ06417F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C9 H8 F N O2 S'
_chemical_formula_sum            'C9 H8 F N O2 S'
_chemical_formula_weight         213.22
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1k7t1n
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-12-13 deposited with the CCDC.	2020-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.415(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7032(18)
_cell_length_b                   8.7287(13)
_cell_length_c                   9.8686(15)
_cell_measurement_reflns_used    3066
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.99
_cell_volume                     938.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8674
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0491P)^2^+0.3239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1976
_reflns_number_total             2240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06417f2.cif
_cod_data_source_block           s2493
_cod_depositor_comments
;Adding full bibliography for 7059346--7059347.cif.

 Adding full bibliography for 7059346--7059347.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059347
_shelxl_version_number           2013-4
_shelx_res_checksum              51047