The structure of the melamine‒cyanuric acid co-crystal
Prior, Timothy J.; Armstrong, Jennifer A.; Benoit, David M.; Marshall, Kayleigh L.; CrystEngComm 15 (2013) 5838–; doi:10.1039/c3ce40709h

data_7210014
_publ_section_title
;
 The structure of the melamine--cyanuric acid co-crystal
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5838
_journal_paper_doi               10.1039/c3ce40709h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C3 H3 N3 O3, C3 H6 N6'
_chemical_formula_sum            'C12 H18 N18 O6'
_chemical_formula_weight         510.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_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                 93.194(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8152(19)
_cell_length_b                   9.6353(18)
_cell_length_c                   7.0405(9)
_cell_measurement_reflns_used    6024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.50
_cell_volume                     1003.5(3)
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_collection       'Stoe X-AREA'
_computing_data_reduction        'Stoe X-AREA'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w-scans
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7067
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9517
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
A face-indexed absorption correction employing
the Tompa method was implemented within the Stoe
X-AREA suite of programs.
;
_exptl_crystal_colour            'pale grey'
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0353
_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/[\s^2^(Fo^2^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                756
_reflns_number_total             1434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40709h.txt
_cod_data_source_block           mel_cyan
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7210014