An Unusual C(<i>sp</i>^2^)—H···Cl Interaction in the Solid State: Reinvestigation of 4,6-Dimethylpyrimidine-2-thione Hydrochloride Monohydrate
Seth, S.; Das, A. K.; Mak, T. C. W.; Acta Crystallographica Section C 52 (1996) 910–913; doi:10.1107/S0108270195012388

data_2004715
_publ_section_title
;
 An Unusual C(<i>sp</i>^2^)---H&#x00B7;&#x00B7;&#x00B7;Cl Interaction
 in the Solid State: Reinvestigation of 4,6-Dimethylpyrimidine-2-thione
 Hydrochloride Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              910
_journal_page_last               913
_journal_paper_doi               10.1107/S0108270195012388
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H9 N2 S +, Cl -, H2 O'
_chemical_formula_sum            'C6 H11 Cl N2 O S'
_chemical_formula_weight         194.68
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8793(7)
_cell_length_b                   8.9205(6)
_cell_length_c                   7.2837(4)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     966.77(10)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1987)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'XRAYARC, MULTAN78'
_diffrn_measurement_device       'Rigaku RAXIS-II'
_diffrn_measurement_method       'Imaging plate'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3051
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      1.35
_exptl_crystal_density_method    'flotation in xylene-CHCl~3~'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.048(6)
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1888
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.30
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.4954/[\s^2^(F~o~)+0.000135F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          1888
_reflns_number_total             1900
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            de1010.cif
_cod_data_source_block           de1010a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
3.4954/[\s^2^(F~o~)+0.000135F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 3.4954/[\s^2^(F~o~)+0.000135F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004715