<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetraethylpyridine-2,6-dicarboxamide
Pojarová, Michaela; Dušek, Michal; Makrlík, Emanuel; Babain, Vasily A.; Acta Crystallographica Section E 67 (2011) o3197–; doi:10.1107/S1600536811045727

data_2232752
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetraethylpyridine-2,6-dicarboxamide
;
_journal_coeditor_code           HG5112
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3197
_journal_paper_doi               10.1107/S1600536811045727
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H23 N3 O2'
_chemical_formula_moiety         'C15 H23 N3 O2'
_chemical_formula_sum            'C15 H23 N3 O2'
_chemical_formula_weight         277.36
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetraethylpyridine-2,6-dicarboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.255(2)
_cell_angle_beta                 105.050(2)
_cell_angle_gamma                102.600(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1919(3)
_cell_length_b                   11.7913(3)
_cell_length_c                   12.2774(3)
_cell_measurement_reflns_used    10531
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      66.9360
_cell_measurement_theta_min      3.7329
_cell_volume                     1523.75(7)
_computing_cell_refinement       'Crysalis PRO (Agilent, 2011)'
_computing_data_collection       'Crysalis PRO (Agilent, 2011)'
_computing_data_reduction        'Crysalis PRO (Agilent, 2011)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2006) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method
;
Rotation method data acquisition using \w
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17964
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.5322
_exptl_crystal_size_mid          0.3752
_exptl_crystal_size_min          0.1376
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.3468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                5034
_reflns_number_total             5424
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5112.cif
_cod_data_source_block           I
_cod_original_cell_volume        1523.74(7)
_cod_database_code               2232752
_cod_database_fobs_code          2232752