Two-dimensional hydrogen-bonded networks in guanidinium hydrogen dicarboxylates
Veneta Videnova-Adrabinska; Elżbieta Obara; Tadeusz Lis; New Journal of Chemistry 31 (2007) 287–; doi:10.1039/b614843c

data_7052107
_publ_section_title
;
 Two-dimensional hydrogen-bonded networks in guanidinium hydrogen
 dicarboxylates
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              287
_journal_paper_doi               10.1039/b614843c
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C4 H3 O4, C H6 N3 '
_chemical_formula_sum            'C5 H9 N3 O4'
_chemical_formula_weight         175.14
_chemical_name_common            'guanidinium hydrogen fumarate'
_chemical_name_systematic
;
guanidinium hydrogen E-butenedicarboxylate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.76(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.696(3)
_cell_length_b                   18.824(5)
_cell_length_c                   5.496(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      10.90
_cell_volume                     381.1(4)
_computing_molecular_graphics    'PLATON (Utrecht University 2003)'
_computing_publication_material  'PLATON (Utrecht University 2003)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL DIRDIF'
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  Enraf-Nonius
_diffrn_measurement_method       'w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     TEXSAN
_refine_ls_goodness_of_fit_ref   2.17
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1153
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=4Fo^2^\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                986
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614843c.txt
_cod_data_source_block           2
_cod_original_cell_volume        381.1(5)
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'C5 H9 N3 O4 '
_cod_database_code               7052107