Ammonium salicylate: a synchrotron study
Klepeis, Jae-Hyun Park; Evans, William J.; Zaitseva, Natalia; Schwegler, Eric; Teat, Simon J.; Acta Crystallographica Section E 65 (2009) o2062–; doi:10.1107/S1600536809029857

data_2223203
_publ_section_title
;
 Ammonium salicylate: a synchrotron study
;
_journal_coeditor_code           TK2513
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2062
_journal_paper_doi               10.1107/S1600536809029857
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'N1 H4 +, C7 H5 O3 -'
_chemical_formula_moiety         'H4 N +, C7 H5 O3 -'
_chemical_formula_sum            'C7 H9 N O3'
_chemical_formula_weight         155.15
_chemical_name_systematic
;
Ammonium salicylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.7680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0768(6)
_cell_length_b                   20.089(2)
_cell_length_c                   6.3353(7)
_cell_measurement_reflns_used    3198
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      3.8
_cell_volume                     754.27(13)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         '11.3.1 ALS, LBNL, CA'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7758
_diffrn_reflns_theta_full        33.8
_diffrn_reflns_theta_max         33.8
_diffrn_reflns_theta_min         3.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+0.043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.144
_refine_ls_wR_factor_ref         0.150
_reflns_number_gt                1939
_reflns_number_total             2274
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2513.cif
_cod_data_source_block           I
_cod_original_cell_volume        754.28(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223203
_cod_database_fobs_code          2223203