Crystal structure of 2-[(dichloromethane)sulfonyl]pyridine
Chen, Zhiqiu; Bolat, Hembat; Wan, Xing; Li, Ya; Acta Crystallographica Section E 70 (2014) o1272–; doi:10.1107/S1600536814025148

data_2240250
_publ_section_title
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 Crystal structure of 2-[(dichloromethane)sulfonyl]pyridine
;
_journal_coeditor_code           HB7316
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1272
_journal_paper_doi               10.1107/S1600536814025148
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H5 Cl2 N O2 S'
_chemical_formula_moiety         'C6 H5 Cl2 N O2 S'
_chemical_formula_sum            'C6 H5 Cl2 N O2 S'
_chemical_formula_weight         226.07
_chemical_name_systematic
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2-[(Dichloromethane)sulfonyl]pyridine
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.4830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9647(10)
_cell_length_b                   12.2131(11)
_cell_length_c                   15.7158(15)
_cell_measurement_reflns_used    4116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.40
_cell_measurement_theta_min      4.31
_cell_volume                     1814.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.372
_refine_ls_extinction_coef       0.0286(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2013)
;
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0480P)^2^+0.7592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                2907
_reflns_number_total             3570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7316sup1.cif
_cod_data_source_block           I
_cod_database_code               2240250
_cod_database_fobs_code          2240250
_shelx_hkl_checksum              84118
_shelx_res_checksum              24072
_shelxl_version_number           .2013