#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/03/7050336.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_7050336
loop_
_publ_author_name
'Wolfgang Schnick'
'Bettina V. Lotsch'
_publ_section_title
;
Towards novel C-N materials: Crystal structures of
two polymorphs of guanidinium dicyanamide and their thermal conversion
into melamine.
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_moiety         '[CN3H6][N(CN)2]'
_chemical_formula_sum            'C3 H6 N6'
_chemical_formula_weight         126.14
_chemical_melting_point          333
_chemical_name_common            'beta-Guanidinium dicyanamide'
_chemical_name_systematic
;
beta-Guanidinium dicyanamide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.731(3)
_cell_length_b                   4.9553(10)
_cell_length_c                   18.029(4)
_cell_measurement_reflns_used    6856
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     1226.7(4)
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device
;                                 '95mm CCD camera on'
'κ-goniostat'
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator
;                                 'vertically mounted'
'graphite crystal'
;
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16123
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(3)
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0423
_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)+(0.0569P)²+0.1346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                1838
_reflns_number_total             2510
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               7050336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49506(17) 0.3638(5) 0.24598(15) 0.0298(5) Uani 1 1 d . . .
N1 N 0.4660(3) 0.2516(5) 0.3085(2) 0.0383(9) Uani 1 1 d . . .
H11 H 0.4837(19) 0.310(5) 0.3495(17) 0.020(7) Uiso 1 1 d . . .
H12 H 0.423(2) 0.104(7) 0.3020(19) 0.066(10) Uiso 1 1 d . . .
N3 N 0.55236(15) 0.5784(4) 0.24656(17) 0.0373(5) Uani 1 1 d . . .
H32 H 0.5621(17) 0.663(5) 0.2855(17) 0.022(6) Uiso 1 1 d . . .
H31 H 0.579(3) 0.622(9) 0.200(3) 0.105(14) Uiso 1 1 d . . .
N2 N 0.4671(3) 0.2578(5) 0.1812(3) 0.0411(9) Uani 1 1 d . . .
H22 H 0.479(2) 0.362(6) 0.1380(18) 0.039(8) Uiso 1 1 d . . .
H21 H 0.414(3) 0.091(8) 0.182(2) 0.102(13) Uiso 1 1 d . . .
C2 C 0.24303(17) 0.3639(5) 0.43656(15) 0.0315(6) Uani 1 1 d . . .
N4 N 0.2162(3) 0.2313(5) 0.3757(2) 0.0411(9) Uani 1 1 d . . .
H42 H 0.178(2) 0.087(7) 0.3789(19) 0.055(9) Uiso 1 1 d . . .
H41 H 0.224(3) 0.299(9) 0.314(3) 0.107(17) Uiso 1 1 d . . .
N6 N 0.29834(15) 0.5838(5) 0.43116(15) 0.0388(6) Uani 1 1 d . . .
H62 H 0.314(3) 0.651(9) 0.376(3) 0.100(14) Uiso 1 1 d . . .
H61 H 0.3129(18) 0.690(5) 0.4734(17) 0.031(7) Uiso 1 1 d . . .
N5 N 0.2166(3) 0.2799(6) 0.5020(3) 0.0440(8) Uani 1 1 d . . .
H52 H 0.227(3) 0.395(9) 0.549(3) 0.088(12) Uiso 1 1 d . . .
H51 H 0.1880(18) 0.140(6) 0.5081(16) 0.029(7) Uiso 1 1 d . . .
C3 C 0.2762(2) 0.6722(6) 0.23516(16) 0.0331(6) Uani 1 1 d . . .
C4 C 0.2264(2) 0.3536(7) 0.15228(19) 0.0406(7) Uani 1 1 d . . .
N9 N 0.2318(3) 0.2142(7) 0.1028(2) 0.0636(12) Uani 1 1 d . . .
N7 N 0.32718(19) 0.8208(6) 0.26586(18) 0.0492(7) Uani 1 1 d . . .
N8 N 0.21160(17) 0.5029(5) 0.21215(17) 0.0563(8) Uani 1 1 d . . .
C5 C 0.01841(19) 0.6660(7) 0.44537(16) 0.0343(6) Uani 1 1 d . . .
C6 C -0.0265(2) 0.3466(6) 0.52962(18) 0.0360(6) Uani 1 1 d . . .
N10 N 0.06617(18) 0.8234(6) 0.41593(17) 0.0415(6) Uani 1 1 d . . .
N11 N -0.04407(16) 0.4958(5) 0.47198(16) 0.0493(7) Uani 1 1 d . . .
N12 N -0.0181(3) 0.2035(8) 0.5796(2) 0.0572(10) Uani 1 1 d . . .
