#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:03:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180057 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/03/7050337.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_7050337
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          327
_chemical_name_common            'alpha-Guanidinium dicyanamide'
_chemical_name_systematic
;
alpha-Guanidinium dicyanamide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.249(4)
_cell_length_b                   4.9599(10)
_cell_length_c                   13.724(3)
_cell_measurement_reflns_used    4961
_cell_measurement_temperature    200
_cell_measurement_theta_max      33.142
_cell_measurement_theta_min      3.134
_cell_volume                     1227.5(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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14135
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.17
_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    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0474
_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)+(0.0579P)²+0.1554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                1820
_reflns_number_total             2814
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050337
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.28450(9) 0.7687(3) 0.73462(13) 0.0399(4) Uani 1 1 d . . .
H41 H 0.2372(11) 0.697(4) 0.7214(16) 0.050(6) Uiso 1 1 d . . .
H42 H 0.2902(13) 0.905(5) 0.696(2) 0.077(8) Uiso 1 1 d . . .
N6 N 0.33880(10) 0.4138(3) 0.84269(12) 0.0384(4) Uani 1 1 d . . .
H62 H 0.2913(13) 0.342(4) 0.8340(17) 0.059(6) Uiso 1 1 d . . .
H61 H 0.3778(12) 0.325(4) 0.8781(18) 0.055(7) Uiso 1 1 d . . .
N5 N 0.41057(9) 0.7199(4) 0.79653(14) 0.0420(4) Uani 1 1 d . . .
H51 H 0.4154(13) 0.874(5) 0.7603(19) 0.073(8) Uiso 1 1 d . . .
H52 H 0.4517(12) 0.614(4) 0.8291(16) 0.057(6) Uiso 1 1 d . . .
N10 N 0.67637(8) 0.6717(3) 0.89666(12) 0.0431(4) Uani 1 1 d . . .
N12 N 0.50908(10) 1.2776(4) 0.89710(16) 0.0602(5) Uani 1 1 d . . .
N11 N 0.62014(9) 1.0032(3) 0.97861(12) 0.0470(5) Uani 1 1 d . . .
N1 N 0.21684(9) 0.7543(3) 0.95054(14) 0.0387(4) Uani 1 1 d . . .
H12 H 0.2169(11) 0.897(4) 0.9104(16) 0.050(6) Uiso 1 1 d . . .
H11 H 0.2614(11) 0.684(4) 0.9885(16) 0.048(6) Uiso 1 1 d . . .
N3 N 0.15452(10) 0.4266(3) 1.00567(12) 0.0373(4) Uani 1 1 d . . .
H32 H 0.1970(12) 0.346(4) 1.0388(16) 0.049(6) Uiso 1 1 d . . .
H31 H 0.1104(13) 0.345(4) 1.0007(17) 0.059(6) Uiso 1 1 d . . .
N2 N 0.08998(9) 0.7460(4) 0.88879(13) 0.0412(4) Uani 1 1 d . . .
H21 H 0.0887(12) 0.896(5) 0.8479(18) 0.068(7) Uiso 1 1 d . . .
H22 H 0.0484(12) 0.652(4) 0.8823(17) 0.059(7) Uiso 1 1 d . . .
N7 N 0.17377(9) 0.1842(3) 0.78943(13) 0.0469(4) Uani 1 1 d . . .
N8 N 0.11880(11) 0.4960(4) 0.64622(14) 0.0592(6) Uani 1 1 d . . .
N9 N 0.01384(9) 0.8042(4) 0.61478(15) 0.0577(5) Uani 1 1 d . . .
C5 C 0.64605(9) 0.8300(4) 0.92939(13) 0.0331(4) Uani 1 1 d . . .
C6 C 0.56059(10) 1.1430(4) 0.93124(14) 0.0378(4) Uani 1 1 d . . .
C3 C 0.14309(9) 0.3316(4) 0.72357(14) 0.0341(4) Uani 1 1 d . . .
C4 C 0.06187(10) 0.6545(4) 0.63331(14) 0.0394(5) Uani 1 1 d . . .
C2 C 0.34443(9) 0.6333(3) 0.79083(13) 0.0303(4) Uani 1 1 d . . .
C1 C 0.15386(9) 0.6406(3) 0.94776(13) 0.0301(4) Uani 1 1 d . . .
