Hydrogen-bonded network in the trichloroacetate salts of 2-amino-5-chloropyridinium and 2-methyl-5-nitroanilinium monohydrate
Janczak, Jan; Perpétuo, Genivaldo Julio; Acta Crystallographica Section C 65 (2009) o339–o341; doi:10.1107/S0108270109021490

data_2017195
_publ_section_title
;
 Hydrogen-bonded network in the trichloroacetate salts of
 2-amino-5-chloropyridinium and 2-methyl-5-nitroanilinium monohydrate
;
_journal_coeditor_code           SK3318
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o339
_journal_page_last               o341
_journal_paper_doi               10.1107/S0108270109021490
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C5 H6 Cl N2 +, C2 Cl3 O2 -'
_chemical_formula_moiety         'C5 H6 Cl N2 +, C2 Cl3 O2 -'
_chemical_formula_sum            'C7 H6 Cl4 N2 O2'
_chemical_formula_weight         291.94
_chemical_name_systematic
;
2-amino-5-chloropyridinium trichloroacetate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
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_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                 94.360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6426(11)
_cell_length_b                   17.512(3)
_cell_length_c                   11.323(2)
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.94
_cell_volume                     1115.6(4)
_computing_cell_refinement
;
CrysAlis RED
(Oxford Diffraction Poland, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Poland, 2008)
;
_computing_data_reduction
;
CrysAlis RED
(Oxford Diffraction Poland, 2008)
;
_computing_molecular_graphics
;
Diamond (Brandenburg & Putz, 2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type
'KUMA KM-4 diffractometer with CCD area detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7423
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.8513
_exptl_absorpt_correction_T_min  0.7320
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction Poland, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
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_exptl_crystal_density_method    flotation
_exptl_crystal_description       paralellepiped
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_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
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_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details 'Flack  (1983) , 1226 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                1817
_reflns_number_total             2699
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2017195
_cod_database_fobs_code          2017195