5-Phenyl-3-(2-phosphonoethyl)-1,2,3-triazol-1-ium chloride
Chachlaki, Elpiniki; Choquesillo-Lazarte, Duane; Demadis, Konstantinos D.; IUCrData 7 (2022) x220189–; doi:10.1107/S2414314622001894

data_1566425
_publ_section_title
;
 5-Phenyl-3-(2-phosphonoethyl)-1,2,3-triazol-1-ium chloride
;
_journal_coeditor_code           TX4001
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x220189
_journal_paper_doi               10.1107/S2414314622001894
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C10 H13 N3 O3 P +, Cl -'
_chemical_formula_moiety         'C10 H13 N3 O3 P +, Cl -'
_chemical_formula_sum            'C10 H13 Cl N3 O3 P'
_chemical_formula_weight         289.65
_chemical_name_systematic
;
5-Phenyl-3-(2-phosphonoethyl)-1,2,3-triazol-1-ium chloride
;
_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   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.222(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5857(6)
_cell_length_b                   7.0616(4)
_cell_length_c                   16.6118(9)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.732
_cell_measurement_theta_min      4.020
_cell_volume                     1290.92(12)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement  'SHELXL  (Sheldrick, 2015b)'
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11621
_diffrn_reflns_theta_full        66.700
_diffrn_reflns_theta_max         66.700
_diffrn_reflns_theta_min         4.017
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.860
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.343
_refine_ls_extinction_coef       0.0086(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0842P)^2^+0.2113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                2048
_reflns_number_total             2268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx4001sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1566425
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.748
_shelx_hkl_checksum              32841
_shelx_res_checksum              55855
_cod_database_fobs_code 1566425