(2<i>Z</i>,6<i>Z</i>)-<i>N</i>^2^,<i>N</i>^2'^-Bis(2,6-diisopropylphenyl)-<i>N</i>^1^,<i>N</i>^1'^-bis(2-methoxyethyl)pyridine-2,6-dicarboxamidine
Dinçer, Muharrem; Özdemir, Namık; Dayan, Osman; Çetinkaya, Bekir; Acta Crystallographica Section E 64 (2008) o224–o224; doi:10.1107/S1600536807064859

data_2217256
_publ_section_title
(2<i>Z</i>,6<i>Z</i>)-<i>N</i>^2^,<i>N</i>^2'^-Bis(2,6-diisopropylphenyl)-<i>N</i>^1^,<i>N</i>^1'^-bis(2-methoxyethyl)pyridine-2,6-dicarboxamidine
_journal_coeditor_code           PV2052
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o224
_journal_page_last               o224
_journal_paper_doi               10.1107/S1600536807064859
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C37 H53 N5 O2'
_chemical_formula_moiety         'C37 H53 N5 O2'
_chemical_formula_sum            'C37 H53 N5 O2'
_chemical_formula_weight         599.84
_chemical_name_systematic
;
(2<i>Z</i>,6<i>Z</i>)-<i>N</i>^2^,<i>N</i>^2'^-Bis(2,6-diisopropylphenyl)-
<i>N</i>^1^,<i>N</i>^1'^-bis(2-methoxyethyl)pyridine-2,6-dicarboxamidine
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.561(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8343(6)
_cell_length_b                   21.4903(10)
_cell_length_c                   17.8137(10)
_cell_measurement_reflns_used    23890
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      1.52
_cell_volume                     3626.8(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27457
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.9604
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.57
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.278
_refine_ls_extinction_coef       0.0065(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1212P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                4098
_reflns_number_total             7034
_reflns_threshold_expression     'I > 2.0\s(I)'
_cod_data_source_file            pv2052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217256
_cod_database_fobs_code          2217256