4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium picrate monohydrate
Song, Yanxi; Chidan Kumar, C. S.; Chandraju, S.; Naveen, S.; Li, Hongqi; Acta Crystallographica Section E 68 (2012) o2486–; doi:10.1107/S1600536812031984

data_2235978
_publ_section_title
;
 4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium picrate monohydrate
;
_journal_coeditor_code           SJ5246
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2486
_journal_paper_doi               10.1107/S1600536812031984
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H20 Cl N2 +, C6 H2 N3 O7 -, H2 O'
_chemical_formula_moiety         'C17 H20 Cl N2 +, C6 H2 N3 O7 -, H2 O'
_chemical_formula_sum            'C23 H24 Cl N5 O8'
_chemical_formula_weight         533.92
_chemical_melting_point_gt       441
_chemical_melting_point_lt       445
_chemical_name_common
;
4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium picrate monohydrate
;
_chemical_name_systematic
;
4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium 2,4,6-trinitrophenolate
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.144(2)
_cell_length_b                   8.2997(8)
_cell_length_c                   28.528(3)
_cell_measurement_reflns_used    2514
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.34
_cell_volume                     4999.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12567
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+4.3115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                2996
_reflns_number_total             4417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5246.cif
_cod_data_source_block           I
_cod_original_cell_volume        4999.3(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235978
_cod_database_fobs_code          2235978