#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/62/4516260.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_4516260
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         '2(C3 H6 N6), C7 H8'
_chemical_formula_sum            'C13 H20 N12'
_chemical_formula_weight         344.38
_chemical_name_common            Melamine
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_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            8
_cell_length_a                   12.2365(8)
_cell_length_b                   12.2365(8)
_cell_length_c                   24.574(3)
_cell_measurement_reflns_used    6625
_cell_measurement_temperature    100(2)
_cell_volume                     3679.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9511
_diffrn_reflns_theta_full        75.92
_diffrn_reflns_theta_max         75.92
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_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    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.981
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                1473
_reflns_number_total             1881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00039_si_004.cif
_cod_data_source_block           MA-2-Toluene
_cod_database_code               4516260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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
N12 N 0.244(2) 0.142(2) 0.0126(10) 0.034(7) Uani 1 1 d
C6 C 0.362(2) -0.161(2) -0.2848(12) 0.055(9) Uani 1 1 d
N11 N 0.3557(17) -0.2563(17) -0.2596(8) 0.035(5) Uani 1 1 d
N10 N 0.440(2) 0.138(2) 0.0164(12) 0.037(8) Uani 1 1 d
N9 N 0.3646(16) -0.0622(16) -0.2627(9) 0.029(5) Uani 1 1 d
N8 N 0.3453(19) 0.1392(17) -0.0721(9) 0.027(7) Uani 1 1 d
N7 N 0.334(2) 0.1414(18) 0.0964(10) 0.026(8) Uani 1 1 d
N6 N 0.3512(19) -0.158(2) -0.3389(10) 0.034(8) Uani 1 1 d
N5 N 0.3571(15) -0.1600(18) -0.1790(9) 0.035(7) Uani 1 1 d
C5 C 0.359(2) -0.064(2) -0.2069(12) 0.053(9) Uani 1 1 d
C4 C 0.433(2) 0.139(2) -0.0368(11) 0.026(8) Uani 1 1 d
C3 C 0.358(2) -0.250(3) -0.2042(11) 0.026(8) Uani 1 1 d
N4 N 0.155(2) 0.135(2) -0.0695(11) 0.037(8) Uani 1 1 d
N3 N 0.3539(19) -0.3458(19) -0.1772(11) 0.029(6) Uani 1 1 d
C2 C 0.335(3) 0.142(2) 0.0411(12) 0.027(11) Uani 1 1 d
N2 N 0.531(2) 0.138(3) -0.0614(11) 0.027(10) Uani 1 1 d
N1 N 0.3545(18) 0.0328(17) -0.1776(9) 0.026(6) Uani 1 1 d
C1 C 0.249(3) 0.139(2) -0.0394(12) 0.027(9) Uani 1 1 d
H26 H 0.27104 0.14044 0.11463 0.11 Uiso 1 1 d
H27 H 0.39614 0.13787 0.11134 0.11 Uiso 1 1 d
H28 H 0.40447 -0.16470 -0.36432 0.11 Uiso 1 1 d
H29 H 0.28896 -0.14881 -0.35641 0.11 Uiso 1 1 d
H30 H 0.15115 0.135(3) -0.10660 0.11 Uiso 1 1 d
H31 H 0.08260 0.135(3) -0.05682 0.11 Uiso 1 1 d
H32 H 0.3539(19) -0.4108(19) -0.1942(11) 0.11 Uiso 1 1 d
H33 H 0.3539(19) -0.3458(19) -0.14126 0.11 Uiso 1 1 d
H34 H 0.54465 0.138(3) -0.09756 0.11 Uiso 1 1 d
H35 H 0.59835 0.138(3) -0.04557 0.11 Uiso 1 1 d
H36 H 0.29421 0.06626 -0.16801 0.11 Uiso 1 1 d
H37 H 0.41119 0.07080 -0.16575 0.11 Uiso 1 1 d
C7 C 0.8719(19) 0.1240(19) 0.5145(10) 0.0721(5) Uani 1 1 d
C8 C 0.9892(2) 0.1240(19) 0.5165(10) 0.026(5) Uani 1 1 d
C9 C 1.0590(19) 0.1246(19) 0.4709(10) 0.026(5) Uani 1 1 d
C10 C 1.1719(18) 0.1248(19) 0.4710(10) 0.026(5) Uani 1 1 d
C11 C 1.2419(18) 0.1248(19) 0.5160(10) 0.027(3) Uani 1 1 d
C12 C 1.1721(18) 0.1242(18) 0.5616(10) 0.026(5) Uani 1 1 d
C13 C 1.0592(19) 0.1240(19) 0.5615(10) 0.026(5) Uani 1 1 d
H38 H 0.84009 0.03919 0.52531 0.11 Uiso 1 1 d
H39 H 0.84377 0.14680 0.47179 0.11 Uiso 1 1 d
H40 H 0.83874 0.18613 0.54493 0.11 Uiso 1 1 d
H41 H 1.02110 0.12504 0.44016 0.11 Uiso 1 1 d
H42 H 1.20863 0.12504 0.44016 0.11 Uiso 1 1 d
H43 H 1.33427 0.12529 0.50977 0.11 Uiso 1 1 d
H44 H 1.20806 0.12385 0.60441 0.11 Uiso 1 1 d
H45 H 1.02394 0.12386 0.60448 0.11 Uiso 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 0.0181 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
C1 N12 C2 119(3)
N11 C6 N9 128(3)
N11 C6 N6 119(3)
N9 C6 N6 113(3)
C6 N11 C3 115(3)
C4 N10 C2 112(3)
C6 N9 C5 113(3)
C4 N8 C1 107(2)
C3 N5 C5 120(3)
N9 C5 N5 121(3)
N9 C5 N1 121(3)
N5 C5 N1 118(3)
N10 C4 N2 113(3)
N10 C4 N8 132(3)
N2 C4 N8 114(3)
N5 C3 N11 123(3)
N5 C3 N3 121(3)
N11 C3 N3 116(3)
N12 C2 N7 121(3)
N12 C2 N10 123(3)
N7 C2 N10 116(3)
N12 C1 N4 120(3)
N12 C1 N8 127(3)
N4 C1 N8 113(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N12 C1 1.28(3)
N12 C2 1.32(4)
C6 N11 1.32(4)
C6 N9 1.33(3)
C6 N6 1.34(4)
N11 C3 1.36(3)
N10 C4 1.31(4)
N10 C2 1.42(4)
N9 C5 1.37(4)
N8 C4 1.38(4)
N8 C1 1.43(4)
N7 C2 1.36(4)
N5 C3 1.26(3)
N5 C5 1.36(3)
C5 N1 1.39(3)
C4 N2 1.34(4)
C3 N3 1.35(4)
N4 C1 1.36(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346070
