2-[1-(Salicyloylhydrazono)ethyl]pyridinium Chloride Dihydrate at 173K
Abboud, Khalil A.; Ortiz, Carlos G.; Palenik, Ruth C.; Palenik, Gus J.; Acta Crystallographica Section C 53 (1997) 1322–1323; doi:10.1107/S0108270197004745

data_2006494
_publ_section_title
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 2-[1-(Salicyloylhydrazono)ethyl]pyridinium Chloride Dihydrate at 173K
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1322
_journal_page_last               1323
_journal_paper_doi               10.1107/S0108270197004745
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C14 H14 Cl N3 O2,2(H2 O)'
_chemical_formula_sum            'C14 H18 Cl N3 O4'
_chemical_formula_weight         327.76
_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           SHELXTL5
_cell_angle_alpha                99.0420(10)
_cell_angle_beta                 93.042(2)
_cell_angle_gamma                92.225(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6381(2)
_cell_length_b                   8.08440(10)
_cell_length_c                   12.5955(4)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      1.64
_cell_volume                     766.14(3)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SHELXTL5, (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL5
_computing_publication_material  SHELXTL5
_computing_structure_refinement  SHELXTL5
_computing_structure_solution    SHELXTL5
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3874
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        '< 1'
_exptl_absorpt_coefficient_mu    0.27
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   'empirical (SHELXTL5; Sheldrick, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       Needles
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_method     SHELXTL5
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.3882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_obs         .090
_reflns_number_observed          2377
_reflns_number_total             2677
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1045.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2006494