Crystal structure of phenyl 2,4,5-trichlorobenzenesulfonate
Riley, Sean; Staples, Richard J.; Biros, Shannon M.; Ngassa, Felix N.; Acta Crystallographica Section E 72 (2016) 789–792; doi:10.1107/S2056989016007325

data_2241680
_publ_section_title
;
 Crystal structure of phenyl 2,4,5-trichlorobenzenesulfonate
;
_journal_coeditor_code           SU5297
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              789
_journal_page_last               792
_journal_paper_doi               10.1107/S2056989016007325
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C12 H7 Cl3 O3 S'
_chemical_formula_moiety         'C12 H7 Cl3 O3 S'
_chemical_formula_sum            'C12 H7 Cl3 O3 S'
_chemical_formula_weight         337.59
_chemical_name_systematic
;
Phenyl 2,4,5-trichlorobenzenesulfonate
;
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.1159(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3401(11)
_cell_length_b                   6.5421(6)
_cell_length_c                   16.1350(14)
_cell_measurement_reflns_used    5969
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.014
_cell_measurement_theta_min      2.526
_cell_volume                     1301.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009; Bourhis <i>et al.</i>,
2015)
;
_computing_publication_material
;
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.050
_diffrn_reflns_theta_min         2.042
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0396P)^2^+0.7507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                2172
_reflns_number_total             2568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5297sup1.cif
_cod_data_source_block           I
_cod_database_code               2241680
_cod_database_fobs_code          2241680
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.918