4-Chloro-3-nitrophenyl methyl sulfone
Zhang, Xin-Yan; Guo, Sheng-Rong; Yuan, Yan-Qin; Acta Crystallographica Section E 62 (2006) o5709–o5710; doi:10.1107/S1600536806048987

data_2211587
_publ_section_title
;
 4-Chloro-3-nitrophenyl methyl sulfone
;
_journal_coeditor_code           RZ2093
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5709
_journal_page_last               o5710
_journal_paper_doi               10.1107/S1600536806048987
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H6 Cl N O4 S'
_chemical_formula_moiety         'C7 H6 Cl N O4 S'
_chemical_formula_sum            'C7 H6 Cl N O4 S'
_chemical_formula_weight         235.65
_chemical_name_systematic
;
4-Chloro-3-nitrophenyl methyl sulfone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 79.266(2)
_cell_angle_gamma                67.020(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9754(11)
_cell_length_b                   8.2311(13)
_cell_length_c                   8.7890(14)
_cell_measurement_reflns_used    1520
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.69
_cell_volume                     455.43(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            3381
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_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         0.442
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         1651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0953
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2093.cif
_cod_data_source_block           I
_cod_original_cell_volume        455.43(12)
_cod_database_code               2211587
_cod_database_fobs_code          2211587