<i>N</i>,<i>N</i>'-Bis(3,4-dimethoxybenzylidene)butane-1,4-diamine
Dehno Khalaji, Aliakbar; Fejfarova, Karla; Dusek, Michal; Acta Crystallographica Section E 65 (2009) o1773–; doi:10.1107/S1600536809025069

data_2222581
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(3,4-dimethoxybenzylidene)butane-1,4-diamine
;
_journal_coeditor_code           BT2985
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1773
_journal_paper_doi               10.1107/S1600536809025069
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H28 N2 O4'
_chemical_formula_moiety         'C22 H28 N2 O4'
_chemical_formula_sum            'C22 H28 N2 O4'
_chemical_formula_weight         384.5
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(3,4-dimethoxybenzylidene)butane-1,4-diamine
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 101.725(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5770(4)
_cell_length_b                   7.6201(2)
_cell_length_c                   9.4456(3)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    120
_cell_measurement_theta_max      62.1456
_cell_measurement_theta_min      3.0928
_cell_volume                     1027.31(5)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 20.7567
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer with Xcalibur goniometer, an Atlas
detector
and
a Gemini ultra Cu source
;
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5312
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford Diffraction, 2009). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        62.03
_diffrn_reflns_theta_max         62.27
_diffrn_reflns_theta_min         6.2
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.2425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.2850
_exptl_crystal_size_mid          0.1621
_exptl_crystal_size_min          0.0917
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.67
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    56
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.0099
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                1293
_reflns_number_total             1594
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt2985.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_database_code               2222581
_cod_database_fobs_code          2222581