4-(2,3-Dichlorophenyl)piperazin-1-ium picrate
Sathya, Udhayasuriyan; Nirmal Ram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Ramu, Shyamaladevi; Jegan Jennifer, Samson; Ibrahim, Abdul Razak; IUCrData 6 (2021) x210379–; doi:10.1107/S2414314621003795

data_1561708
_publ_section_title
;
 4-(2,3-Dichlorophenyl)piperazin-1-ium picrate
;
_journal_coeditor_code           BV4037
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x210379
_journal_paper_doi               10.1107/S2414314621003795
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C10 H13 Cl2 N2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C10 H13 Cl2 N2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C16 H15 Cl2 N5 O7'
_chemical_formula_weight         460.23
_chemical_name_common
;
4-(2,3-Dichlorophenyl)piperazin-1-ium picrate
;
_chemical_name_systematic
;
4-(2,3-Dichlorophenyl)piperazin-1-ium 2,4,6-trinitrophenolate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.463(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9855(9)
_cell_length_b                   13.5742(15)
_cell_length_c                   17.6103(19)
_cell_measurement_reflns_used    5581
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.9
_cell_volume                     1908.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae <i>et al.</i>, 2020),
POVRay (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip,2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72319
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.043
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       Plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0739P)^2^+0.6029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                3798
_reflns_number_total             5581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4037sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561708
_cod_database_fobs_code          1561708
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              82930
_shelx_res_checksum              11515