Crystal structure of 4-phenylbutylammonium dihydrogen phosphate, [C6H5(CH2)4NH3)](H2PO4)
Jaeun Kang; Kyungna Jung; Jeesun Ahn; Yeonsun Jung; Seonhong Kim; Yumi Lee; Hoseop Yun; Junghwan Do; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 423–; doi:

data_8103174
_publ_contact_author
;
  J. Do
;
_publ_section_title
;
 Crystal structure of 4-phenylbutylammonium dihydrogen phosphate,
 [C6H5(CH2)4NH3)](H2PO4)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              423
_journal_volume                  226
_journal_year                    2011
_chemical_formula_structural     '[C6 H5(C H2)4 N H3)](H2 P O4)'
_chemical_formula_sum            'C10 H18 N O4 P'
_chemical_formula_weight         247.22
_chemical_name_systematic
;
4-phenylbutylammonium dihydrogenphosphate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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            8
_cell_length_a                   7.2178(14)
_cell_length_b                   36.600(7)
_cell_length_c                   9.1878(18)
_cell_measurement_temperature    296(2)
_cell_volume                     2427.2(8)
_computing_cell_refinement       'RapidAuto (Rigaku, 2005)'
_computing_data_collection       'RapidAuto (Rigaku, 2005)'
_computing_data_reduction        'RapidAuto (Rigaku, 2005)'
_computing_molecular_graphics    'Diamond [10]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[9]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)[9]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'Regaku R-AXIS RAPID diffractometer'
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11402
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+2.3161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2315
_reflns_number_total             2767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3449.cff
_cod_data_source_block           do
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               8103174