Crystal structure of 2,4-dinitrophenyl 4-methylbenzenesulfonate: a new polymorph
Cooley, Tyler A.; Riley, Sean; Biros, Shannon M.; Staples, Richard J.; Ngassa, Felix N.; Acta Crystallographica Section E 71 (2015) 1085–1088; doi:10.1107/S2056989015015650

data_2241046
_publ_section_title
;
 Crystal structure of 2,4-dinitrophenyl 4-methylbenzenesulfonate: a new
 polymorph
;
_journal_coeditor_code           PK2562
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1085
_journal_page_last               1088
_journal_paper_doi               10.1107/S2056989015015650
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H10 N2 O7 S'
_chemical_formula_moiety         'C13 H10 N2 O7 S'
_chemical_formula_sum            'C13 H10 N2 O7 S'
_chemical_formula_weight         338.29
_chemical_name_systematic
;
2,4-Dinitrophenyl 4-methylbenzenesulfonate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2He T
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7716(12)
_cell_length_b                   12.6403(11)
_cell_length_c                   7.6734(6)
_cell_measurement_reflns_used    5781
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.355
_cell_measurement_theta_min      2.758
_cell_volume                     1432.8(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2007)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009; Bourhis <i>et al.</i>,
2015)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
XS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11432
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         2.121
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       chunk
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.179
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 970 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0342
_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/[\s^2^(Fo^2^)+(0.0448P)^2^+0.2683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2326
_reflns_number_total             2624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2562sup1.cif
_cod_data_source_block           I
_cod_database_code               2241046
_cod_database_fobs_code          2241046
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2.014