1-Dodecylpyridinium Chloride Monohydrate
Vongbupnimit, K.; Noguchi, K.; Okuyama, K.; Acta Crystallographica Section C 51 (1995) 1940–1941; doi:10.1107/S0108270195004537

data_2003863
_publ_section_title
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 1-Dodecylpyridinium Chloride Monohydrate
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1940
_journal_page_last               1941
_journal_paper_doi               10.1107/S0108270195004537
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H30 N Cl,H2 O'
_chemical_formula_structural     'C17 H30 N 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C17 H32 Cl N O'
_chemical_formula_weight         301.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                95.680(7)
_cell_angle_beta                 99.073(5)
_cell_angle_gamma                96.759(7)
_cell_formula_units_Z            2
_cell_length_a                   7.6582(5)
_cell_length_b                   23.765(3)
_cell_length_c                   5.2255(3)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      38.9
_cell_volume                     925.88(14)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993)'
_computing_publication_material
'TEXSAN FINISH (Molecular Structure Corporation, 1993)'
_computing_structure_refinement
'TEXSAN LS (Molecular Structure Corporation, 1993)'
_computing_structure_solution    'SIR88 (Burla et al. 1989)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  2.36
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2987
_diffrn_reflns_theta_max         60.05
_diffrn_standards_decay_%        0.46
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      1.08
_exptl_crystal_density_method
'flotation in a toluene--carbon tetrachloride mixture'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             332.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.377
_refine_ls_goodness_of_fit_obs   9.330
_refine_ls_hydrogen_treatment    'H atoms were refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.350
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          2501
_reflns_number_total             2750
_reflns_observed_criterion       F~o~>3.0\s(F~o~)
_cod_data_source_file            as1176.cif
_cod_data_source_block           dpc7494
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        925.90(10)
_cod_original_formula_sum        'C17 H32 Cl1 N1 O1'
_cod_database_code               2003863