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_7209097
_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         'C6 H3 N O2 .C7 H14 N3. H4 O4.708'
_chemical_formula_sum            'C13 H21 N4 O6.708'
_chemical_formula_weight         340.70
_chemical_name_systematic
;
2,2'-Bipyridine-5,5'-dicarboxylate.Bis(1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]
pyrimidinium)
;
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-08-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.122(17)
_cell_length_b                   15.681(8)
_cell_length_c                   7.105(4)
_cell_measurement_reflns_used    2165
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.5
_cell_volume                     3579(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            24063
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1445.6
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                1751
_reflns_number_total             3217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26572a.txt
_cod_data_source_block           vny1604
_cod_database_code               7209097