2-Hydroxyethylammonium [2-(2,6-dichloroanilino)phenyl]acetate monohydrate
Obidova, Nodira; Ashurov, Jamshid; Izotova, Lidiya; Ibragimov, Bakhtiyar; IUCrData 7 (2022) x220441–; doi:10.1107/S2414314622004412

data_1566904
_publ_section_title
;
 2-Hydroxyethylammonium [2-(2,6-dichloroanilino)phenyl]acetate monohydrate
;
_journal_coeditor_code           BH4068
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x220441
_journal_paper_doi               10.1107/S2414314622004412
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C2 H8 N O +, C14 H10 Cl2 N O2 -, H2 O'
_chemical_formula_moiety         'C2 H8 N O +, C14 H10 Cl2 N O2 -, H2 O'
_chemical_formula_sum            'C16 H20 Cl2 N2 O4'
_chemical_formula_weight         375.24
_chemical_name_systematic
;
2-Hydroxyethylammonium [2-(2,6-dichloroanilino)phenyl]acetate monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.546(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1257(10)
_cell_length_b                   9.3864(5)
_cell_length_c                   10.0502(6)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8450
_cell_measurement_theta_min      4.7260
_cell_volume                     1754.04(17)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
XP (Siemens, 1994), Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur, Ruby'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12416
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.497
_diffrn_reflns_theta_min         4.757
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2431
_reflns_number_total             3621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4068sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1754.05(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566904
_shelx_estimated_absorpt_t_min   0.35618
_shelx_estimated_absorpt_t_max   1.0000
_shelx_hkl_checksum              60913
_shelx_res_checksum              1893
_cod_database_fobs_code 1566904