<i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium hemioxalate
Tang, Zhan; Xu, Min; Zhang, Hui-Cheng; Feng, Hai; Acta Crystallographica Section E 65 (2009) o1670–; doi:10.1107/S1600536809022740

data_2222377
_publ_section_title
;
 <i>N</i>-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium
 hemioxalate
;
_journal_coeditor_code           IS2425
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1670
_journal_paper_doi               10.1107/S1600536809022740
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '2C11 H17 Cl N O +, C2 O4 2-'
_chemical_formula_moiety         '2(C11 H17 Cl N O +), C2 O4 2-'
_chemical_formula_sum            'C24 H34 Cl2 N2 O6'
_chemical_formula_weight         517.44
_chemical_name_systematic
;
Bis{<i>N</i>-[2-(2-chlorophenyl)-2-hydroxyethyl]propan-2-aminium} oxalate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.8377(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.9951(3)
_cell_length_b                   17.8821(8)
_cell_length_c                   11.2236(6)
_cell_measurement_reflns_used    8056
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1312.10(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al</i>., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12562
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             548.00
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.0233(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2978
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.01P)^2^+P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                1974
_reflns_number_total             2978
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2425.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety     'C11 H17 Cl N O +, 0.5(C2 O4 2-)'
_cod_original_formula_iupac      'C11 H17 Cl N O +, 0.5C2 O4 2-'
_cod_original_formula_sum        'C12 H17 Cl N O3 '
_cod_original_formula_units_Z    4
_cod_original_formula_weight     258.72
_cod_database_code               2222377
_cod_database_fobs_code          2222377