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_2017874
_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          'C26 H28 N6 O4, H2 O'
_chemical_formula_moiety         'C26 H28 N6 O4, H2 O'
_chemical_formula_sum            'C26 H30 N6 O5'
_chemical_formula_weight         506.56
_chemical_name_common
;
4-[[[6-[[[<i>N</i>-[3-(benzylamino)-3-oxo-propyl]carbamimidoyl]amino]methyl]
pyridine-2-carbonyl]amino]methyl]benzoic acid monohydrate
;
_chemical_name_systematic
;
<i>N</i>-[2-(benzylaminocarbonyl)ethyl]-<i>N</i>'-{6-[(4-
carboxylatobenzyl)aminocarbonyl]-2-pyridylmethyl}guanidinium monohydrate
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.956(5)
_cell_angle_beta                 98.908(3)
_cell_angle_gamma                117.818(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0848(9)
_cell_length_b                   11.5591(7)
_cell_length_c                   11.9676(11)
_cell_measurement_reflns_used    98818
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.91
_cell_volume                     1286.03(19)
_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)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
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_exptl_absorpt_correction_T_min  0.9816
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0765
_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^)+(0.0210P)^2^+1.6724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4304
_reflns_number_total             5835
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            uk3023.cif
_cod_data_source_block           II
_cod_original_cell_volume        1286.03(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017874
_cod_database_fobs_code          2017874