2,6-Bis(dimethylamino)-3,5-pyridine-dicarbaldehyde
Lai, Long-Li; Liu, Ling-Kang; Shiao, Ming-Jen; Wen, Yuh-Sheng; Acta Crystallographica Section C 50 (1994) 1931–1933; doi:10.1107/S0108270194005652

data_2010272
_publ_section_title
;
 2,6-Bis(dimethylamino)-3,5-pyridine-dicarbaldehyde
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1931
_journal_page_last               1933
_journal_paper_doi               10.1107/S0108270194005652
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C11 H15 N3 O2'
_chemical_formula_sum            'C11 H15 N3 O2'
_chemical_formula_weight         221.26
_chemical_melting_point          413.1(10)
_chemical_name_systematic
;
2,6-bis(dimethylamino)-3,5-diformylpyridine
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.358(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.3160(10)
_cell_length_b                   8.2700(10)
_cell_length_c                   7.4380(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      37.04
_cell_measurement_theta_min      16.08
_cell_volume                     1125.7(2)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.003
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            839
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       rod
_exptl_crystal_F_000             471.89
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.100
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       0.151(17)
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         616
_refine_ls_restrained_S_obs      XX
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.042
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          616
_reflns_number_total             733
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            cr1129.cif
_cod_data_source_block           cr1129a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_chemical_melting_point' value '139-141\%' was changed to
'413.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_atom_site_thermal_displace_type' tag value 'Uij' was
replaced with 'Uani' value 9 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '139-141\%' was changed to
'413.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0004F^2^]' 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) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010272