6-(2-Methylpropylthio)-2-pyridyl methanesulfonate
Mackay, M. F.; Holan, G.; Wernert, G. T.; Winkler, D. A.; Acta Crystallographica Section C 49 (1993) 2039–2040; doi:10.1107/S0108270193005815

data_2001267
_publ_section_title
;
 6-(2-Methylpropylthio)-2-pyridyl methanesulfonate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2039
_journal_page_last               2040
_journal_paper_doi               10.1107/S0108270193005815
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H15 N1 O3 S2'
_chemical_formula_sum            'C10 H15 N O3 S2'
_chemical_formula_weight         261.4
_chemical_name_systematic
;
6-(2-methylpropylthio)pyridin-2-yl methanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.820(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.6550(10)
_cell_length_b                   5.5620(10)
_cell_length_c                   17.100(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      20
_cell_volume                     1283.4(3)
_computing_cell_refinement       'Rigaku AFC-6S software'
_computing_data_collection       'Rigaku AFC-6S software'
_computing_data_reduction        'Rigaku AFC-6S software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'Xtal3.0 (Hall & Stewart, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measurement_device       'Rigaku AFC-6S diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2138
_diffrn_reflns_theta_max         65.0
_diffrn_reflns_theta_min         3.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.66
_exptl_absorpt_correction_T_max  0.303
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   'gaussian (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      1.340(10)
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       '1.88 (14) x 10^-6^'
_refine_ls_extinction_method     'isotropic; F^*^ = F(1 - xF^2^/sin\q)'
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1152
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0025F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1152
_reflns_number_total             2082
_reflns_observed_criterion       F>4.0\sF
_cod_data_source_file            hl1033.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'refU ' changed to 'refU' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 16 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'refU ' changed to 'refU'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0025F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1283.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H15 N1 O3 S2'
_cod_database_code               2001267