Hydrogen-bonded two-dimensional sheet construction in the 1?1 adduct between 2-cyanoguanidine and 2-(N-cyano)imino-4,6-dimethylpyrimidine
Quinlan, Daniel J.; Blake, Alexander J.; Hubberstey, Peter; CrystEngComm 4 (2002) 568–; doi:10.1039/b208058n

data_7216605
_publ_section_title
;
 Hydrogen-bonded two-dimensional sheet construction in the 1?1 adduct
 between 2-cyanoguanidine and 2-(N-cyano)imino-4,6-dimethylpyrimidine
;
_journal_issue                   94
_journal_name_full               CrystEngComm
_journal_page_first              568
_journal_paper_doi               10.1039/b208058n
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         'C7 H8 N4, C2 H4 N4'
_chemical_formula_sum            'C9 H12 N8'
_chemical_formula_weight         232.27
_chemical_name_systematic
;
2-cyanoguanidine 2-(N-cyano)imino-4,6-dimethylpyrimidine adduct 
(1:1)
;
_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
_cell_angle_alpha                84.61(3)
_cell_angle_beta                 79.88(3)
_cell_angle_gamma                64.50(3)
_cell_formula_units_Z            2
_cell_length_a                   7.118(3)
_cell_length_b                   7.303(3)
_cell_length_c                   12.172(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.5
_cell_volume                     562.1(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega/theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1987
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        10.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.28
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1987
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0382P)^2^+0.4614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                1474
_reflns_number_total             1987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208058n.txt
_cod_data_source_block           pyamcn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7216605