Crystal structure of <i>N</i>-(2-{[2,6-bis(2,2,2-trifluoroacetamido)phenyl]disulfanyl}-3-(2,2,2-trifluoroacetamido)phenyl)-2,2,2-trifluoroacetamide
Awasabisah, Dennis; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 71 (2015) o639–o640; doi:10.1107/S2056989015014231

data_2240990
_publ_section_title
;
 Crystal structure of
 <i>N</i>-(2-{[2,6-bis(2,2,2-trifluoroacetamido)phenyl]disulfanyl}-3-(2,2,2-trifluoroacetamido)phenyl)-2,2,2-trifluoroacetamide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o639
_journal_page_last               o640
_journal_paper_doi               10.1107/S2056989015014231
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H10 F12 N4 O4 S2'
_chemical_formula_moiety         'C20 H10 F12 N4 O4 S2'
_chemical_formula_sum            'C20 H10 F12 N4 O4 S2'
_chemical_formula_weight         662.44
_chemical_name_systematic
<i>N</i>-(2-{[2,6-Bis(2,2,2-trifluoroacetamido)phenyl]disulfanyl}-3-(2,2,2-trifluoroacetamido)phenyl)-2,2,2-trifluoroacetamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.0042(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0538(10)
_cell_length_b                   13.1466(7)
_cell_length_c                   19.9610(10)
_cell_measurement_reflns_used    7979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.57
_cell_volume                     4972.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXL2002 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD '
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            91119
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         1.406
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12375
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.397
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                10553
_reflns_number_total             12375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7457sup1.cif
_cod_data_source_block           I
_cod_database_code               2240990
_cod_database_fobs_code          2240990
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              8336
_shelx_res_checksum              51555