The influence of hydrogen bonding on the planar arrangement of melamine in crystal structures of its solvates, cocrystals and salts
Vella-Zarb, Liana; Braga, Dario; Guy Orpen, A.; Baisch, Ulrich; CrystEngComm 16 (2014) 8147–; doi:10.1039/C4CE00748D

data_7218001
_publ_section_title
;
 The influence of hydrogen bonding on the planar arrangement of melamine
 in crystal structures of its solvates, cocrystals and salts
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8147
_journal_paper_doi               10.1039/C4CE00748D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C3 H8 N6, 2(N O3)'
_chemical_formula_sum            'C3 H8 N8 O6'
_chemical_formula_weight         252.17
_chemical_name_systematic        'melaminium dinitrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
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;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
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'Bruker X8 Proteum Microstar CCD area detector'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.6454
_diffrn_reflns_Laue_measured_fraction_full 0.911
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.118
_diffrn_reflns_theta_min         5.804
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_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector 
scaling and absorption correction'
;
_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_description       block
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_R_factor_all          0.3022
_refine_ls_R_factor_gt           0.0335
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0638P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
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_reflns_number_total             1518
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_file            c4ce00748d2.cif
_cod_data_source_block           5_741065_MelNO3
_cod_original_cell_volume        918.9(3)
_cod_database_code               7218001
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.017) H2(0.019) H4A(0.022) H4B(0.022) H5A(0.019) H5B(0.019)
 H6A(0.022) H6B(0.022)
;