Melamine (1,3,5-triazine-2,4,6-triamine): a neutron diffraction study at 14K
Cousson, A.; Nicolaï, B.; Fillaux, F.; Acta Crystallographica Section E 61 (2005) o222–o224; doi:10.1107/S160053680403332X

data_2205105
_publ_section_title
;
 Melamine (1,3,5-triazine-2,4,6-triamine): a neutron diffraction study
 at 14K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o222
_journal_page_last               o224
_journal_paper_doi               10.1107/S160053680403332X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C3 H6 N6'
_chemical_formula_moiety         'C3 H6 N6'
_chemical_formula_sum            'C3 H6 N6'
_chemical_formula_weight         126.12
_chemical_name_systematic
;
1,3,5-triazine-2,4,6-triamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 113.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4330(10)
_cell_length_b                   7.4580(10)
_cell_length_c                   7.2380(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    14
_cell_measurement_theta_max      44
_cell_measurement_theta_min      32
_cell_volume                     517.25(14)
_computing_cell_refinement
;
 DIF4N (modified linux version of DIF4; Stoe & Cie, 2000)
;
_computing_data_collection
;
  DIF4N (modified linux version of DIF4; Stoe & Cie, 2000)
;
_computing_data_reduction
;
PRON (modified version of REDU4; Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
 CAMERON (Watkin et al., 1996)
;
_computing_publication_material
;
 CRYSTALS (Watkin et al., 2001)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al., 2001)
;
_computing_structure_solution
;
 CRYSTALS (Watkin et al., 2001)
;
_diffrn_ambient_temperature      14
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Orph\ee reactor (Saclay, France): 5-C2 four-circle
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Cu_(220)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           ' neutron '
_diffrn_radiation_wavelength     0.83100
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2714
_diffrn_reflns_theta_full        42.580
_diffrn_reflns_theta_max         42.580
_diffrn_reflns_theta_min         3.583
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  2
_diffrn_standards_number         450
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             204.000
_exptl_crystal_size_max          3.50
_exptl_crystal_size_mid          3.00
_exptl_crystal_size_min          3.00
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.67
_refine_ls_extinction_coef       17.2(5)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1111
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1819
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000257
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method  Prince modified Chebychev polynomial, (Watkin, 1994)
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 1.42 -1.26 0.982 -0.228
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0438
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                1819
_reflns_number_total             2327
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            lh6307.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        517.26(14)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2205105
_cod_database_fobs_code          2205105