Soft C—H···O hydrogen bonds in methyl 2,4-dinitrobenzenesulfenate: sheets built from <i>R</i>~<b>2~</b>^<b>2^</b>(10) and <i>R</i>~<b>6~</b>^<b>6^</b>(42) rings
Cannon, Debbie; Low, John N.; McWilliam, Susan A.; Skakle, Janet M. S.; Wardell, James L.; Glidewell, Christopher; Acta Crystallographica Section C 57 (2001) 600–603; doi:10.1107/S0108270101002852

data_2011975
_publ_section_title
;
 Soft C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds in methyl
 2,4-dinitrobenzenesulfenate: sheets built from
 <i>R</i>~<b>2~</b>^<b>2^</b>(10) and <i>R</i>~<b>6~</b>^<b>6^</b>(42)
 rings
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              600
_journal_page_last               603
_journal_paper_doi               10.1107/S0108270101002852
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C7 H6 N2 O5 S'
_chemical_formula_sum            'C7 H6 N2 O5 S'
_chemical_formula_weight         230.20
_chemical_name_systematic
;
Methyl 2,4-dinitrobenzenesulfenate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0413(2)
_cell_length_b                   16.6702(10)
_cell_length_c                   14.0749(8)
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.85
_cell_volume                     940.77(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL97  and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device_type  'Bruker SMART area CCD detector'
_diffrn_measurement_method       \f-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9619
_diffrn_reflns_theta_full        32.6
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    .348
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .40
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .90
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .90
_refine_ls_R_factor_all          .087
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0836P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .141
_reflns_number_gt                1920
_reflns_number_total             3370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1044.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011975
_cod_database_fobs_code          2011975