2,6-Dimethylpyrazine at 20K: a neutron-diffraction study
Kaiser-Morris, Erika; Nicolaï, Beatrice; Cousson, Alain; Paulus, Werner; Fillaux, Francois; Acta Crystallographica Section E 57 (2001) o1113–o1115; doi:10.1107/S1600536801017834

data_2200608
_publ_section_title
;
 2,6-Dimethylpyrazine at 20K: a neutron-diffraction study
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1113
_journal_page_last               o1115
_journal_paper_doi               10.1107/S1600536801017834
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C6 H8 N2'
_chemical_formula_moiety         'C6 H8 N2'
_chemical_formula_sum            'C6 H8 N2'
_chemical_formula_weight         108.14
_chemical_name_common            2,6DMP
_chemical_name_systematic
;
2,6-dimethylpyrazine
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.10(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.288(5)
_cell_length_b                   10.730(10)
_cell_length_c                   7.444(7)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    20
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      9.8
_cell_volume                     582.1(9)
_computing_cell_refinement
;
DIF4N
;
_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, Prout & Pearce, 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_diffrn_measurement_device
'       Orph\'ee reactor (Saclay, France): 5C2 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Cu_(220)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         Orph\'ee_reactor_Saclay_France
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     .8308
_diffrn_reflns_av_R_equivalents  .074
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2230
_diffrn_reflns_theta_max         37.5
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  450
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             114.73
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_exptl_crystal_size_min          5.0
_refine_diff_density_max         .83
_refine_diff_density_min         -.89
_refine_ls_extinction_coef       1.52(13)
_refine_ls_extinction_method     'Larson, 1970'
_refine_ls_goodness_of_fit_ref   1.0328
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1337
_refine_ls_R_factor_gt           .0311
_refine_ls_shift/su_max          .007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with 5 parameters:
1.04, -3.06, -0.108, -0.644, -0.800 (Carruthers & Watkin, 1979)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0186
_reflns_number_gt                1337
_reflns_number_total             1918
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6105.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_refine_ls_weighting_scheme'
value ' calc' changed to 'calc' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        582.4
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2200608
_cod_database_fobs_code          2200608