Dimeric supramolecular motifs of two carboxylate–guanidinium compounds
Ashiq, Muhammad Irfan; Hussain, Ishtiaq; Dixon, Sally; Light, Mark E.; Kilburn, Jeremy D.; Acta Crystallographica Section C 66 (2010) o455–o458; doi:10.1107/S0108270110029252

data_2017873
_publ_section_title
;
 Dimeric supramolecular motifs of two carboxylate--guanidinium compounds
;
_journal_coeditor_code           UK3023
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o455
_journal_page_last               o458
_journal_paper_doi               10.1107/S0108270110029252
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H23 N5 O3'
_chemical_formula_moiety         'C23 H23 N5 O3'
_chemical_formula_sum            'C23 H23 N5 O3'
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_chemical_name_common
;
4-[[[6-[[(<i>N</i>-benzylcarbamimidoyl)amino]methyl]pyridine-2-
carbonyl]amino]methyl]benzoic acid
;
_chemical_name_systematic
;
<i>N</i>-benzyl-<i>N</i>'-{6-[(4-carboxylatobenzyl)aminocarbonyl]-
2-pyridylmethyl}guanidinium
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 92.601(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2005)
;
_computing_publication_material
;
WINGX (Farrugia, 1999) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16252
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
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_exptl_absorpt_correction_T_min  0.9859
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+3.0515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                2719
_reflns_number_total             3519
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            uk3023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               2017873
_cod_database_fobs_code          2017873