Synthesis and crystal structure of 4-fluorobenzylammonium dihydrogen phosphate, [FC~6~H~4~CH~2~NH~3~]H~2~PO~4~
Rayes, Ali; Dadi, Ahlem; Mahbouli Rhouma, Najla; Mezzadri, Francesco; Calestani, Gianluca; Acta Crystallographica Section E 72 (2016) 1812–1815; doi:10.1107/S2056989016018090

data_2241947
_publ_section_title
;
 Synthesis and crystal structure of 4-fluorobenzylammonium dihydrogen
 phosphate, [FC~6~H~4~CH~2~NH~3~]H~2~PO~4~
;
_journal_coeditor_code           WM5335
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1812
_journal_page_last               1815
_journal_paper_doi               10.1107/S2056989016018090
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C7 H9 F N +, H2 P O4 -'
_chemical_formula_moiety         'C7 H9 F N +, H2 O4 P -'
_chemical_formula_sum            'C7 H11 F N O4 P'
_chemical_formula_weight         223.14
_chemical_name_common
;
4-Fluorobenzylammonium dihydrogen phosphate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.1630(8)
_cell_length_b                   9.1309(10)
_cell_length_c                   29.694(3)
_cell_measurement_reflns_used    4573
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      37.8
_cell_measurement_theta_min      5.5
_cell_volume                     1942.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and <i>VESTA</i> (Momma & Izumi,
2011)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19365
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.372
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.647
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.327
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0774
_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^)+11.9717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                1780
_reflns_number_total             1803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5335sup1.cif
_cod_data_source_block           I
_cod_database_code               2241947
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              87195
_shelx_res_checksum              47966
_cod_database_fobs_code 2241947