Four-component assembly in the crystalline state driven by amidinium-carboxylate salt bridge formation from an aqueous solution.
Kusukawa, Takahiro; Matsumoto, Kazuya; Nakamura, Hajime; Iizuka, Wataru; Toyama, Keisuke; Takeshita, Shota; Organic & biomolecular chemistry 11 (2013) 3692–3698; doi:10.1039/c3ob40309b

data_7152939
_publ_section_title
;
 Four-component assembly in the crystalline state driven by
 amidinium-carboxylate salt bridge formation from an aqueous solution.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3692
_journal_page_last               3698
_journal_paper_doi               10.1039/c3ob40309b
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C16 H20 Cl2 N4 O2 '
_chemical_formula_sum            'C16 H20 Cl2 N4 O2'
_chemical_formula_weight         371.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.625(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.853(5)
_cell_length_b                   7.5764(14)
_cell_length_c                   10.434(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      25.1
_cell_volume                     1794.5(6)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4309
_diffrn_reflns_theta_full        66.79
_diffrn_reflns_theta_max         66.79
_diffrn_standards_decay_%        -10.56
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             776.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3183
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1322P)^2^+0.0460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                2830
_reflns_number_total             3183
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3ob40309b.txt
_cod_data_source_block           '_kusu063'
_cod_original_cell_volume        1794.6(6)
_cod_original_formula_sum        'C16 H20 Cl2 N4 O2 '
_cod_database_code               7152939