<i>N</i>-Ethylethanaminium 3,5,6-trichloropyridin-2-olate
Hui Zheng; Yun-Kui Liu; Dan-Qian Xu; Zhen-Yuan Xu; Acta Crystallographica Section E 62 (2006) o1532–o1533; doi:10.1107/S1600536806007100

data_2208565
_publ_section_title
;
 <i>N</i>-Ethylethanaminium 3,5,6-trichloropyridin-2-olate
;
_journal_coeditor_code           CV2009
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1532
_journal_page_last               o1533
_journal_paper_doi               10.1107/S1600536806007100
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H12 N +, C5 H Cl3 N O -'
_chemical_formula_moiety         'C4 H12 N +, C5 H Cl3 N O -'
_chemical_formula_sum            'C9 H13 Cl3 N2 O'
_chemical_formula_weight         271.57
_chemical_melting_point          127
_chemical_name_systematic
;
N-Ethylethanaminium 3,5,6-trichloropyridin-2-olate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.36(2)
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                105.28(3)
_cell_formula_units_Z            2
_cell_length_a                   7.527(6)
_cell_length_b                   9.196(6)
_cell_length_c                   10.978(7)
_cell_measurement_reflns_used    5373
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     654.6(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6442
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             280.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       42(12)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2964
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0011Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2106
_reflns_number_total             2964
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cv2009.cif
_cod_data_source_block           I
_cod_database_code               2208565