Diisopropylammonium 3,5,6-trichloropyridin-2-olate
Zhi Yan Hu; Hui Zheng; Dan Qian Xu; Acta Crystallographica Section E 64 (2008) o537–o538; doi:10.1107/S1600536808002389

data_2217679
_publ_section_title
;
 Diisopropylammonium 3,5,6-trichloropyridin-2-olate
;
_journal_coeditor_code           WK2076
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o537
_journal_page_last               o538
_journal_paper_doi               10.1107/S1600536808002389
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H16 N +, C5 H Cl3 N O -'
_chemical_formula_moiety         'C6 H16 N +, C5 H Cl3 N O -'
_chemical_formula_sum            'C11 H17 Cl3 N2 O'
_chemical_formula_weight         299.63
_chemical_melting_point          443
_chemical_name_systematic
;
Diisopropylammonium 3,5,6-trichloropyridin-2-olate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.540(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.087(3)
_cell_length_b                   11.066(3)
_cell_length_c                   16.389(5)
_cell_measurement_reflns_used    10937
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1462.1(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_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 (Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14096
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       143(15)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3357
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2081
_reflns_number_total             3357
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wk2076.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217679
_cod_database_fobs_code          2217679