#------------------------------------------------------------------------------
#$Date: 2017-10-13 13:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201982 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/85/4318537.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_4318537
loop_
_publ_author_name
'Barbara Jürgens'
'Henning A. Höppe'
'Elisabeth Irran'
'Wolfgang Schnick'
_publ_section_title
;
 Transformation of Ammonium Dicyanamide into Dicyandiamide in the Solid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4849
_journal_page_last               4851
_journal_paper_doi               10.1021/ic025800k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C2 H4 N4'
_chemical_formula_weight         84.09
_chemical_name_common            'ammonium dicyanamide'
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.488(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.7867(6)
_cell_length_b                   12.409(3)
_cell_length_c                   9.1184(14)
_cell_measurement_reflns_used    1313
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     428.32(14)
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3620
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.77
_diffrn_source_current           50_mA
_diffrn_source_power             2.75_kW
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9507
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.042(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   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0387
_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)+(0.0452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                534
_reflns_number_total             953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025800k_s1.cif
_cod_data_source_block           p:\krist\z144_ip\lsg\g026
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        428.32(13)
_cod_database_code               4318537
_diffrn_detector_area_plate_dist 60.0_mm
_diffrn_detector_area_phi_incr   1.5
_diffrn_detector_area_expos_time 26.00_min
_diffrn_detector_area_profile_min 9
_diffrn_detector_area_profile_max 23
_diffrn_detector_area_phi_start  0.0
_diffrn_detector_area_phi_end    180.0
_diffrn_detector_area_eff_mos_spread 0.005
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
N1 N 0.5608(4) 0.38239(13) -0.11575(14) 0.0319(4) Uani 1 1 d . . .
C1 C 0.4906(5) 0.35936(12) 0.00203(18) 0.0220(4) Uani 1 1 d . . .
N2 N 0.3908(5) 0.32271(12) 0.13030(15) 0.0309(5) Uani 1 1 d . . .
C2 C 0.4884(5) 0.37143(13) 0.25159(17) 0.0202(4) Uani 1 1 d . . .
N3 N 0.5567(4) 0.40784(11) 0.36552(15) 0.0273(4) Uani 1 1 d . . .
N4 N 0.0033(4) 0.11524(13) 0.13390(15) 0.0207(3) Uani 1 1 d . . .
H41 H 0.153(7) 0.0610(19) 0.136(2) 0.042(6) Uiso 1 1 d . . .
H42 H -0.145(6) 0.1120(17) 0.046(2) 0.045(6) Uiso 1 1 d . . .
H43 H -0.134(6) 0.1183(16) 0.216(2) 0.034(5) Uiso 1 1 d . . .
H44 H 0.121(6) 0.1738(17) 0.133(2) 0.029(6) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0427(10) 0.0359(8) 0.0172(7) -0.0016(7) 0.0039(6) -0.0039(8)
C1 0.0287(10) 0.0187(8) 0.0184(8) -0.0034(6) -0.0011(6) -0.0029(6)
N2 0.0481(12) 0.0305(8) 0.0141(7) 0.0001(6) 0.0001(7) -0.0196(7)
C2 0.0249(9) 0.0187(7) 0.0168(7) 0.0038(6) 0.0004(5) -0.0029(7)
N3 0.0384(11) 0.0265(8) 0.0167(7) -0.0017(6) -0.0026(6) -0.0042(7)
N4 0.0254(9) 0.0204(7) 0.0162(7) -0.0019(7) -0.0001(6) -0.0010(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 173.12(18) . . ?
C2 N2 C1 120.67(15) . . ?
N3 C2 N2 173.83(19) . . ?
H41 N4 H42 110.2(19) . . ?
H41 N4 H43 113.2(18) . . ?
H42 N4 H43 110.1(19) . . ?
H41 N4 H44 108(2) . . ?
H42 N4 H44 108.7(18) . . ?
H43 N4 H44 106.3(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.149(2) . ?
C1 N2 1.319(2) . ?
N2 C2 1.305(2) . ?
C2 N3 1.156(2) . ?
N4 H41 0.88(3) . ?
N4 H42 0.96(2) . ?
N4 H43 0.92(2) . ?
N4 H44 0.85(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 N2 C2 176.1(17) . . . . ?
C1 N2 C2 N3 177.4(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 29334018
