A supramolecular 2 : 1 guanidinium–carboxylate based building block for generation of water channels and clusters in organic materials
Yadav, Vitthal N.; Görbitz, Carl Henrik; CrystEngComm 15 (2013) 439–; doi:10.1039/c2ce26572a

data_7209098
_publ_section_title
;
 A supramolecular 2&#x2009;:&#x2009;1 guanidinium--carboxylate based
 building block for generation of water channels and clusters in organic
 materials
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              439
_journal_paper_doi               10.1039/c2ce26572a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C12 H6 N2 O4 ,2( C7 H14 N3),4(H2O)'
_chemical_formula_sum            'C26 H42 N8 O8'
_chemical_formula_weight         594.68
_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
_audit_update_record
;
2012-06-20 # Formatted by publCIF
;
_cell_angle_alpha                66.7490(10)
_cell_angle_beta                 69.2570(10)
_cell_angle_gamma                89.901(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5504(12)
_cell_length_b                   9.4858(13)
_cell_length_c                   10.3928(14)
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.31
_cell_volume                     714.86(17)
_computing_cell_refinement       'SAINT-Plus (Bruker,2007)'
_computing_data_collection       APEX2(Bruker2007)
_computing_data_reduction        'SAINT-Plus (Bruker,2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6431
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0596P)^2^+0.2202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                2984
_reflns_number_total             3717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26572a.txt
_cod_data_source_block           vny190
_cod_database_code               7209098