#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/76/4507696.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4507696
loop_
_publ_author_name
'Sawinski, Peter Klaus'
'Meven, Martin'
'Englert, Ulli'
'Dronskowski, Richard'
_publ_section_title
;
 Single-Crystal Neutron Diffraction Study on Guanidine, CN3H5
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/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     >2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
C1 C -0.03224(14) 0.52093(14) 0.30020(8) 0.0097(2) Uani 1 1 d
N1 N 0.11237(12) 0.52274(12) 0.32602(7) 0.0146(2) Uani 1 1 d
N2 N -0.13886(13) 0.63134(13) 0.31337(7) 0.0190(2) Uani 1 1 d
N3 N -0.08951(13) 0.40259(11) 0.25594(7) 0.0158(2) Uani 1 1 d
H1 H 0.1355(4) 0.6167(4) 0.3597(2) 0.0285(7) Uani 1 1 d
H2A H -0.1240(4) 0.7018(4) 0.3627(2) 0.0296(7) Uani 1 1 d
H2B H -0.2473(4) 0.6181(5) 0.2907(3) 0.0366(8) Uani 1 1 d
H3A H -0.1908(4) 0.4184(4) 0.2229(2) 0.0308(7) Uani 1 1 d
H3B H -0.0076(4) 0.3366(4) 0.2306(3) 0.0354(8) Uani 1 1 d
C2 C 0.13043(16) 0.30590(15) -0.03055(8) 0.0104(2) Uani 1 1 d
N4 N -0.00099(12) 0.33594(12) -0.06925(6) 0.0139(2) Uani 1 1 d
N5 N 0.24192(12) 0.21000(11) -0.05944(6) 0.0136(2) Uani 1 1 d
N6 N 0.16360(12) 0.37333(11) 0.04606(6) 0.0128(2) Uani 1 1 d
H4 H -0.0085(4) 0.2762(4) -0.1242(2) 0.0290(7) Uani 1 1 d
H5A H 0.2013(4) 0.1308(3) -0.1003(2) 0.0245(6) Uani 1 1 d
H5B H 0.3280(4) 0.1806(4) -0.0170(2) 0.0263(6) Uani 1 1 d
H6A H 0.2773(4) 0.3730(4) 0.0629(2) 0.0315(7) Uani 1 1 d
H6B H 0.1051(4) 0.4711(4) 0.0568(2) 0.0251(6) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 N2 124.96(12)
N1 C1 N3 120.41(12)
N2 C1 N3 114.63(11)
C1 N1 H1 110.8(2)
C1 N2 H2A 119.8(2)
C1 N2 H2B 118.1(3)
H2A N2 H2B 117.7(3)
C1 N3 H3A 116.7(2)
C1 N3 H3B 115.1(2)
H3A N3 H3B 118.2(3)
N4 C2 N5 125.16(12)
N4 C2 N6 119.30(11)
N5 C2 N6 115.54(11)
C2 N4 H4 109.6(2)
C2 N5 H5A 115.0(2)
C2 N5 H5B 116.6(2)
H5A N5 H5B 117.6(3)
C2 N6 H6A 115.3(2)
C2 N6 H6B 115.3(2)
H6A N6 H6B 115.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.2946(15)
C1 N2 1.3678(16)
C1 N3 1.3693(16)
N1 H1 1.023(3)
N2 H2A 1.012(3)
N2 H2B 0.996(4)
N3 H3A 1.015(4)
N3 H3B 1.001(4)
C2 N4 1.3005(16)
C2 N5 1.3649(16)
C2 N6 1.3775(16)
N4 H4 1.020(3)
N5 H5A 1.024(3)
N5 H5B 1.024(3)
N6 H6A 1.002(3)
N6 H6B 1.032(3)
