1-(2-Methyl-5-nitrophenyl)guanidinium picrate
Jasinski, Jerry P.; Butcher, Ray J.; Swamy, M. T.; Yathirajan, H. S.; Ramesha, A. R.; Acta Crystallographica Section E 65 (2009) o2788–o2789; doi:10.1107/S1600536809037647

data_2223884
_publ_section_title
;
 1-(2-Methyl-5-nitrophenyl)guanidinium picrate
;
_journal_coeditor_code           KP2228
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2788
_journal_page_last               o2789
_journal_paper_doi               10.1107/S1600536809037647
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H11 N4 O2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C8 H11 N4 O2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C14 H13 N7 O9'
_chemical_formula_weight         423.31
_chemical_name_common
;
1-(2-methyl-5-nitrophenyl)guanidinium picrate
;
_chemical_name_systematic
;
1-(2-methyl-5-nitrophenyl)guanidinium 2,4,6-trinitrophenolate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.257(10)
_cell_angle_beta                 74.497(11)
_cell_angle_gamma                77.559(11)
_cell_formula_units_Z            2
_cell_length_a                   7.1318(10)
_cell_length_b                   10.6239(13)
_cell_length_c                   11.9564(13)
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.7576
_cell_measurement_theta_min      4.2569
_cell_volume                     851.58(19)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
;
Oxford Xcalibur diffractometer with Ruby (Gemini Cu) detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6248
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.90
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.2349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2761
_reflns_number_total             3344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2228.cif
_cod_data_source_block           I
_cod_original_cell_volume        851.58(18)
_cod_database_code               2223884
_cod_database_fobs_code          2223884