<i>N</i>,<i>N</i>'-Diethyl-<i>N</i>,<i>N</i>'-diphenylpyridine-2,6-dicarboxamide
Klepetářová, Blanka; Makrlík, Emanuel; Babain, Vasily A.; Kašička, Václav; Acta Crystallographica Section E 68 (2012) o1099–o1100; doi:10.1107/S1600536812009026

data_2234356
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Diethyl-<i>N</i>,<i>N</i>'-diphenylpyridine-2,6-dicarboxamide
;
_journal_coeditor_code           PV2514
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1099
_journal_page_last               o1100
_journal_paper_doi               10.1107/S1600536812009026
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H23 N3 O2'
_chemical_formula_moiety         'C23 H23 N3 O2'
_chemical_formula_sum            'C23 H23 N3 O2'
_chemical_formula_weight         373.45
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Diethyl-<i>N</i>,<i>N</i>'-diphenylpyridine-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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                83.971(10)
_cell_angle_beta                 86.919(11)
_cell_angle_gamma                87.744(10)
_cell_formula_units_Z            4
_cell_length_a                   12.1879(17)
_cell_length_b                   12.2371(15)
_cell_length_c                   13.6798(17)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    170
_cell_measurement_theta_max      85.0673
_cell_measurement_theta_min      4.6188
_cell_volume                     2024.9(5)
_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)'
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>, 2003), PLATON (Spek, 2009)
and publCIF (Westrip,
2010)
;
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51216
_diffrn_reflns_theta_full        77.944
_diffrn_reflns_theta_max         85.653
_diffrn_reflns_theta_min         4.623
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1414
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.0025680
_refine_ls_shift/su_mean         0.0002914
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial,
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 15.1 3.75 12.4 3.85
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1063
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                4586
_reflns_number_total             8553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2514.cif
_cod_data_source_block           I
_cod_database_code               2234356
_cod_database_fobs_code          2234356