Crystal Structures of Pyridine Sulfonamides and Sulfonic Acids
Akiri, Kalyanachakravarthi; Cherukuvada, Suryanarayan; Rana, Soumendra; Nangia, Ashwini; Crystal Growth & Design 12 (2012) 4567–; doi:10.1021/cg3007603

data_4506727
_publ_section_title
;
 Crystal Structures of Pyridine Sulfonamides and Sulfonic Acids
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4567
_journal_paper_doi               10.1021/cg3007603
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C5 H5 N O3 S'
_chemical_formula_weight         159.16
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1874(3)
_cell_length_b                   11.4435(5)
_cell_length_c                   14.9673(9)
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.2885
_cell_measurement_theta_min      2.7163
_cell_volume                     1231.05(10)
_computing_cell_refinement
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
 (compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
 (compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
 (compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
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 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_publication_material
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
 1 omega -7.00 84.00 1.0000 90.0000
 omega____ theta____ kappa____ phi______ frames
 - 18.5441 37.0000 -90.0000 91
 2 omega 51.00 87.00 1.0000 90.0000
 omega____ theta____ kappa____ phi______ frames
 - 18.5441 37.0000 -180.0000 36
 3 omega -94.00 -68.00 1.0000 90.0000
 omega____ theta____ kappa____ phi______ frames
 - -18.8566 160.0000 122.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0075363
_diffrn_orient_matrix_UB_12      -0.0590222
_diffrn_orient_matrix_UB_13      0.0140199
_diffrn_orient_matrix_UB_21      0.011823
_diffrn_orient_matrix_UB_22      0.0187652
_diffrn_orient_matrix_UB_23      0.0447916
_diffrn_orient_matrix_UB_31      -0.0977059
_diffrn_orient_matrix_UB_32      -0.0023093
_diffrn_orient_matrix_UB_33      0.0065204
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3117
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.85065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
 (compiled Aug 27 2010,11:50:40)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.8607P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1115
_reflns_number_total             1255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3007603_si_009.cif
_cod_data_source_block           3-pyridine-sulfonic-acid
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1231.04(10)
_cod_database_code               4506727