<i>N</i>-(4,6-Diméthylpyrid-2-yl)-5-méthyl-pyrazine-2-carboxamide
Rodier, N.; Rideau, O.; Robert,J.-M.; Le Baut, G.; Acta Crystallographica Section C 50 (1994) 1960–1962; doi:10.1107/S0108270194001514

data_2010333
_publ_section_title
;
 <i>N</i>-(4,6-Dim\'ethylpyrid-2-yl)-5-m\'ethyl-pyrazine-2-carboxamide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1960
_journal_page_last               1962
_journal_paper_doi               10.1107/S0108270194001514
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H14 N4 O'
_chemical_formula_weight         242.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 110.64(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.850(3)
_cell_length_b                   23.170(10)
_cell_length_c                   7.212(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273
_cell_measurement_theta_max      12.17
_cell_measurement_theta_min      4.22
_cell_volume                     1227.6(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1505
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        '2.3% correction de d\'ecroissance'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blanche
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       parall\'el\'epip\`ede
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.23(5)
_refine_diff_density_min         -0.19(5)
_refine_ls_extinction_coef       5E-7(1)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.445
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     164
_refine_ls_number_reflns         771
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          771
_reflns_number_total             1505
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            pa1089.cif
_cod_data_source_block           pa1089_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1228(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010333