Guanidinium 2-carboxy-6-nitrobenzoate monohydrate: a two-dimensional hydrogen-bonded network structure
Graham Smith; Urs D. Wermuth; Peter C. Healy; Acta Crystallographica Section E 63 (2007) o3527–o3528; doi:10.1107/S1600536807034356

data_2214899
_publ_section_title
;
 Guanidinium 2-carboxy-6-nitrobenzoate monohydrate: a two-dimensional
 hydrogen-bonded network structure
;
_journal_coeditor_code           WN2170
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3527
_journal_page_last               o3528
_journal_paper_doi               10.1107/S1600536807034356
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C H6 N3 + , C8 H4 N O6 - , H2 O'
_chemical_formula_moiety         'C H6 N3 + , C8 H4 N O6 - , H2 O'
_chemical_formula_sum            'C9 H12 N4 O7'
_chemical_formula_weight         288.23
_chemical_melting_point          .395E-305
_chemical_name_common
'guanidinium hydrogen 3-nitrophthalate monohydrate'
_chemical_name_systematic
;
guanidinium 2-carboxy-6-nitrobenzoate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 (Sheldrick, 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.006(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.758(3)
_cell_length_b                   12.5955(19)
_cell_length_c                   6.8423(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.6
_cell_volume                     1252.5(4)
_computing_cell_refinement       'MSC/AFC Diffractmeter Control Software'
_computing_data_collection
;
MSC/AFC Diffractmeter Control Software (Molecular Structure
Corporation, 1999)
;
_computing_data_reduction
;
TEXSAN for Windows (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3307
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(TEXSAN for Windows; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.86
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.86
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0470
_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^)+(0.1P)^2^+5.5554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                2080
_reflns_number_total             2872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2170.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214899
_cod_database_fobs_code          2214899