Acetate Binding within a Supramolecular Network Formed by a Guanidiniocarbonyl Pyrrole Cation in the Solid State
Schmuck, Carsten; Lex, Johann; Organic Letters 1 (1999) 1779–; doi:10.1021/ol9910621

data_1507559
_publ_section_title
;
 Acetate Binding within a Supramolecular Network Formed by a
 Guanidiniocarbonyl Pyrrole Cation in the Solid State
;
_journal_issue                   11
_journal_name_full               'Organic Letters'
_journal_page_first              1779
_journal_paper_doi               10.1021/ol9910621
_journal_volume                  1
_journal_year                    1999
_chemical_formula_moiety         'C8 H12 N4 O3'
_chemical_formula_sum            'C8 H14 N4 O4'
_chemical_formula_weight         230.23
_chemical_name_systematic
;
 Guanidiniocarbonyl-1H-pyrrole acetate hydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.18(1)
_cell_angle_beta                 105.09(1)
_cell_angle_gamma                93.46(1)
_cell_formula_units_Z            2
_cell_length_a                   8.360(1)
_cell_length_b                   8.462(1)
_cell_length_c                   8.558(1)
_cell_measurement_temperature    293(2)
_cell_volume                     564.51(12)
_computing_cell_refinement       'nonius denzo'
_computing_data_collection       'nonius collect'
_computing_data_reduction        'nonius denzo'
_computing_molecular_graphics    ortep
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'nonius kappa-ccd diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4483
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.251
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                2069
_reflns_number_total             2504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9910621.cif
_cod_data_source_block           Guanidiniocarbonyl-1H-pyrrole_acetate
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data value by changing it from
 'Guanidiniocarbonyl-1H-pyrrole acetate ?' to
 'Guanidiniocarbonyl-1H-pyrrole acetate hydrate'.

 Antanas Vaitkus,
 2018-08-28
;
_cod_database_code               1507559