4-Phenylpiperazin-1-ium dihydrogen phosphate
Essid, Manel; Marouani, Houda; Rzaigui, Mohamed; Al-Deyab, Salem S.; Acta Crystallographica Section E 66 (2010) o2244–o2245; doi:10.1107/S1600536810030813

data_2227375
_publ_section_title
;
 4-Phenylpiperazin-1-ium dihydrogen phosphate
;
_journal_coeditor_code           DN2592
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2244
_journal_page_last               o2245
_journal_paper_doi               10.1107/S1600536810030813
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H15 N2 +, H2 P O4 -'
_chemical_formula_moiety         'C10 H15 N2 +, H2 O4 P -'
_chemical_formula_sum            'C10 H17 N2 O4 P'
_chemical_formula_weight         260.23
_chemical_name_systematic
;
4-Phenylpiperazin-1-ium dihydrogen phosphate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.175(3)
_cell_length_b                   8.276(3)
_cell_length_c                   24.408(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1247.4(9)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Putz,
2005)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Agk\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4505
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.268
_refine_ls_abs_structure_details 'Flack (1983), 812 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2134
_reflns_number_total             4296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2592.cif
_cod_data_source_block           I
_cod_original_cell_volume        1247.3(9)
_cod_database_code               2227375
_cod_database_fobs_code          2227375