Nitrile groups as hydrogen-bond acceptors in a donor-rich hydrogen-bonding network
Turner, David R.; Edwards, Alison J.; Piltz, Ross O.; CrystEngComm 14 (2012) 6447–; doi:10.1039/c2ce26052b

data_7208802
_publ_section_title
;
 Nitrile groups as hydrogen-bond acceptors in a donor-rich
 hydrogen-bonding network
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6447
_journal_paper_doi               10.1039/c2ce26052b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C H6 N3, C4 H2 N3 O'
_chemical_formula_sum            'C5 H8 N6 O'
_chemical_formula_weight         168.16
_chemical_name_common            'Guanidinium Carbamoyldicyanomethanide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8489(7)
_cell_length_b                   4.9807(4)
_cell_length_c                   18.7046(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123(2)
_cell_volume                     811.46(11)
_computing_cell_refinement       'not applicable'
_computing_data_collection
;
MAATEL software for control of the instrument KOALA
;
_computing_data_reduction
;
LAUE1234 (Piltz R.O. 2011)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'KOALA Laue '
_diffrn_measurement_method       Laue
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'OPAL nuclear reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.8-1.6
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12844
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         4.63
_exptl_absorpt_coefficient_mu    none
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             261
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          1.00
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0338P)^2^+0.1958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                1130
_reflns_number_total             1361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26052b.txt
_cod_data_source_block           guanN
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208802