#------------------------------------------------------------------------------
#$Date: 2019-11-22 18:41:20 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/62/4516259.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_4516259
loop_
_publ_author_name
'Li, Peng'
'Arman, Hadi D.'
'Wang, Hailong'
'Weng, Linhong'
'Alfooty, Khalid'
'Angawi, Rehab F.'
'Chen, Banglin'
_publ_section_title
;
 Solvent Dependent Structures of Melamine: Porous or Nonporous?
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1871
_journal_paper_doi               10.1021/acs.cgd.5b00039
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C3 H6 N6, C3 H7 N O'
_chemical_formula_sum            'C6 H13 N7 O'
_chemical_formula_weight         199.23
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   12.150(2)
_cell_length_b                   12.150(2)
_cell_length_c                   24.405(2)
_cell_measurement_reflns_used    6561
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     3602.7(9)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9049
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0850
_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)+(0.0100P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                1526
_reflns_number_total             2053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00039_si_003.cif
_cod_data_source_block           MA-2
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C6 H13 N7 O1'
_cod_database_code               4516259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
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
N1 N 0.24086(15) 0.60929(16) 0.26190(9) 0.0258(5) Uani 1 1 d
N2 N 0.34293(15) 0.61013(16) 0.17738(9) 0.0266(5) Uani 1 1 d
N3 N 0.43708(16) 0.61278(17) 0.26383(9) 0.0285(5) Uani 1 1 d
N4 N 0.15363(17) 0.6107(2) 0.17886(11) 0.0370(6) Uani 1 1 d
N5 N 0.53036(17) 0.6074(2) 0.18192(11) 0.0348(6) Uani 1 1 d
N6 N 0.33601(19) 0.6063(2) 0.34276(10) 0.0345(5) Uani 1 1 d
C1 C 0.24821(18) 0.61110(18) 0.20685(11) 0.0269(5) Uani 1 1 d
C2 C 0.43409(18) 0.61154(19) 0.20887(10) 0.0259(5) Uani 1 1 d
C3 C 0.33839(19) 0.61086(19) 0.28792(10) 0.0265(5) Uani 1 1 d
H6A H 0.275(3) 0.605(2) 0.3644(12) 0.032 Uiso 1 1 d
H5B H 0.588(3) 0.612(2) 0.1997(12) 0.032 Uiso 1 1 d
H5A H 0.542(2) 0.611(2) 0.1444(13) 0.032 Uiso 1 1 d
H4A H 0.161(2) 0.628(2) 0.1426(12) 0.032 Uiso 1 1 d
H4B H 0.085(2) 0.611(2) 0.1968(12) 0.032 Uiso 1 1 d
H6B H 0.383(3) 0.616(2) 0.3656(12) 0.032 Uiso 1 1 d
N7 N 0.37404(19) 0.4892(2) 0.51154(10) 0.0512(5) Uani 1 1 d
C4 C 0.36665(19) 0.52900(19) 0.47097(10) 0.0539(5) Uani 1 1 d
C5 C 0.37404(19) 0.37190(19) 0.50454(10) 0.0721(5) Uani 1 1 d
C6 C 0.37404(19) 0.55420(19) 0.56154(10) 0.0740(5) Uani 1 1 d
O1 O 0.35685(19) 0.63196(18) 0.46503(10) 0.0636(5) Uani 1 1 d
H7 H 0.36999(17) 0.4971(28) 0.42613(10) 0.11 Uiso 1 1 d
H8A H 0.28850 0.33796 0.51364 0.11 Uiso 1 1 d
H8B H 0.43632 0.33273 0.53353 0.11 Uiso 1 1 d
H8C H 0.39730 0.35198 0.46039 0.11 Uiso 1 1 d
H9A H 0.42821 0.63081 0.56151 0.11 Uiso 1 1 d
H9B H 0.40752 0.49227 0.59242 0.11 Uiso 1 1 d
H9C H 0.28639 0.57789 0.57332 0.11 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 0.0165(9) 0.0240(9) 0.0370(12) -0.0023(8) 0.0005(8) -0.0004(7)
N2 0.0169(9) 0.0232(9) 0.0397(12) 0.0010(8) 0.0012(8) 0.0003(7)
N3 0.0178(9) 0.0324(11) 0.0352(12) -0.0003(9) 0.0014(8) -0.0008(7)
N4 0.0169(10) 0.0536(15) 0.0405(13) 0.0014(11) 0.0001(9) 0.0010(9)
N5 0.0165(10) 0.0476(13) 0.0403(13) -0.0013(11) 0.0025(9) -0.0020(9)
N6 0.0185(10) 0.0483(14) 0.0367(12) -0.0015(10) 0.0000(9) -0.0010(9)
C1 0.0188(11) 0.0198(11) 0.0421(14) 0.0026(9) 0.0025(9) 0.0003(8)
C2 0.0186(10) 0.0222(11) 0.0370(13) 0.0008(9) 0.0005(9) -0.0014(8)
C3 0.0196(10) 0.0206(10) 0.0394(13) -0.0025(9) 0.0006(9) 0.0007(8)
O1 0.115(3) 0.0301(17) 0.0441(19) -0.0081(15) -0.0115(19) 0.0013(18)
C4 0.090(4) 0.034(3) 0.038(2) -0.011(2) -0.016(2) 0.004(2)
N7 0.081(3) 0.0314(19) 0.042(2) -0.0130(17) -0.017(2) 0.0058(19)
C5 0.086(4) 0.072(4) 0.054(3) -0.024(3) -0.015(3) 0.014(3)
C6 0.098(5) 0.038(3) 0.085(4) -0.023(3) -0.037(4) -0.002(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C3 N1 C1 114.4(2)
C2 N2 C1 113.2(2)
C3 N3 C2 114.5(2)
C1 N4 H4A 114.2(18)
C1 N4 H4B 121.6(17)
H4A N4 H4B 122(2)
C2 N5 H5B 118(2)
C2 N5 H5A 128.2(18)
H5B N5 H5A 113(3)
C3 N6 H6A 126.8(18)
C3 N6 H6B 132(2)
H6A N6 H6B 100(3)
N4 C1 N1 116.9(2)
N4 C1 N2 117.3(2)
N1 C1 N2 125.8(2)
N3 C2 N5 117.8(2)
N3 C2 N2 126.3(2)
N5 C2 N2 115.8(2)
N3 C3 N6 117.4(2)
N3 C3 N1 125.7(2)
N6 C3 N1 116.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C3 1.345(3)
N1 C1 1.347(3)
N2 C2 1.348(3)
N2 C1 1.357(3)
N3 C3 1.336(3)
N3 C2 1.342(3)
N4 C1 1.337(3)
N4 H4A 0.91(3)
N4 H4B 0.94(3)
N5 C2 1.343(3)
N5 H5B 0.82(3)
N5 H5A 0.93(3)
N6 C3 1.340(3)
N6 H6A 0.91(3)
N6 H6B 0.81(3)
