2-Chloro-6-dimethylamino-3,5-pyridine-dicarbaldehyde
Lai, L.-L.; Liu, L.-K.; Shiao, M.-J.; Wen, Y.-S.; Acta Crystallographica Section C 51 (1995) 517–519; doi:10.1107/S0108270194010310

data_2003241
_publ_section_title
;
 2-Chloro-6-dimethylamino-3,5-pyridine-dicarbaldehyde
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              517
_journal_page_last               519
_journal_paper_doi               10.1107/S0108270194010310
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
; The title compound was obtained by reaction of 2,6-dimethoxypyridine with
Vilsmeier's reagent following a literature procedure (Shiao, Shyu & Tarng,
1990). Suitable crystals for this study were obtained from
 dichloromethane--hexane (1:2), m.p. 415--416 K.
;
_chemical_formula_moiety         'C9 H9 Cl1 N2 O2'
_chemical_formula_sum            'C9 H9 Cl N2 O2'
_chemical_formula_weight         212.63
_chemical_melting_point          .415E-305
_chemical_name_systematic
;
2-chloro-6-dimethylamino-3,5-diformylpyridine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.27(2)
_cell_angle_beta                 93.79(2)
_cell_angle_gamma                92.41(2)
_cell_formula_units_Z            2
_cell_length_a                   7.162(1)
_cell_length_b                   7.417(1)
_cell_length_c                   9.469(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.115
_cell_measurement_theta_min      8.48
_cell_volume                     469.31(15)
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1789
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.38
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       rod
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.160
_refine_ls_extinction_coef       0.48(16)
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.95
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1646
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.001
_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         0.038
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          1375
_reflns_number_total             1646
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            bk1066.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
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_cell_volume        469.3(2)
_cod_original_formula_sum        ' C9 H9 Cl1 N2 O2'
_cod_database_code               2003241