Single-Crystal Neutron Diffraction Study on Guanidine, CN3H5
Sawinski, Peter Klaus; Meven, Martin; Englert, Ulli; Dronskowski, Richard; Crystal Growth & Design 13 (2013) 1730–; doi:10.1021/cg400054k

data_4507696
_publ_section_title
;
 Single-Crystal Neutron Diffraction Study on Guanidine, CN3H5
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1730
_journal_paper_doi               10.1021/cg400054k
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C H5 N3'
_chemical_formula_weight         59.07
_chemical_melting_point          50
_chemical_name_common            guanidine
_chemical_name_systematic
;

 guanidine

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   8.5022(2)
_cell_length_b                   9.0863(2)
_cell_length_c                   15.6786(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1211.23(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  'Ge 422; Er-filter'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'HeiDi@FRM II'
_diffrn_radiation_wavelength     0.79370
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2709
_diffrn_reflns_theta_full        35.04
_diffrn_reflns_theta_max         35.04
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          6
_exptl_crystal_size_mid          6
_exptl_crystal_size_min          2
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.0072(8)
_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   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1340
_reflns_number_total             1910
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg400054k_si_002.cif
_cod_data_source_block           CN3H5_100K
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               4507696