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_7217998
_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         'C10 H14 N2 O8, 2(C3 H7 N6), 2(H2 O)'
_chemical_formula_sum            'C16 H32 N14 O10'
_chemical_formula_weight         580.55
_chemical_name_systematic
'bis-1,2,3-Triamino-2,4,6-triazinium ethylenetriaminetetraacetate diaqua'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                80.755(3)
_cell_angle_beta                 78.037(4)
_cell_angle_gamma                83.455(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0884(3)
_cell_length_b                   7.7150(2)
_cell_length_c                   11.6340(5)
_cell_measurement_temperature    296.15
_cell_volume                     612.18(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type
'XCalibur S 95mm CCD camera (sapphire) on \k-goniostat'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.326
_diffrn_reflns_theta_min         2.684
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0541P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1834
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7216829
_cod_data_source_file            c4ce00748d2.cif
_cod_data_source_block           3_741062_MelEDTA
_cod_database_code               7217998
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C22(H22A,H22B), C31(H31A,H31B)
;