Guanidinium 2-phenylacetate
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 66 (2010) o1947–; doi:10.1107/S1600536810025821

data_2226804
_publ_section_title
;
 Guanidinium 2-phenylacetate
;
_journal_coeditor_code           BV2147
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1947
_journal_paper_doi               10.1107/S1600536810025821
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C H6 N3 +, C8 H7 O2 -'
_chemical_formula_moiety         'C H6 N3 +, C8 H7 O2 -'
_chemical_formula_sum            'C9 H13 N3 O2'
_chemical_formula_weight         195.22
_chemical_melting_point          443
_chemical_name_common            'guanidinium phenylacetate'
_chemical_name_systematic
;
Guanidinium 2-phenylacetate
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8418(10)
_cell_length_b                   16.8418(10)
_cell_length_c                   7.8372(6)
_cell_measurement_reflns_used    2510
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      3.11
_cell_volume                     2223.0(3)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S CCD-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7477
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0592P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                1430
_reflns_number_total             2191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2147.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2226804
_cod_database_fobs_code          2226804