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_7218000
_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         '2(C3 H7 N6), O4 S'
_chemical_formula_sum            'C6 H14 N12 O4 S'
_chemical_formula_weight         350.35
_chemical_name_systematic        'dimelaminium sulfate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_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                90
_cell_angle_beta                 103.652(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.041(2)
_cell_length_b                   10.6373(14)
_cell_length_c                   14.289(2)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.9649
_cell_measurement_theta_min      2.3191
_cell_volume                     2664.7(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_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_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type
'XCalibur S 95mm CCD camera (sapphire) on \k-goniostat'
_diffrn_orient_matrix_UB_11      0.0013519186
_diffrn_orient_matrix_UB_12      0.0318785378
_diffrn_orient_matrix_UB_13      -0.0431425230
_diffrn_orient_matrix_UB_21      0.0261689637
_diffrn_orient_matrix_UB_22      -0.0453253410
_diffrn_orient_matrix_UB_23      -0.0093733689
_diffrn_orient_matrix_UB_31      -0.0308344756
_diffrn_orient_matrix_UB_32      -0.0370972495
_diffrn_orient_matrix_UB_33      -0.0257152421
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.2339
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6922
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.980
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_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    1.747
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2897
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.2244
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0322P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                918
_reflns_number_total             2897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7216831
_cod_data_source_file            c4ce00748d2.cif
_cod_data_source_block           4_741064_MelSO4
_cod_database_code               7218000
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 93.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32