<i>N</i>,<i>N</i>'-Bis(2,3-dimethoxybenzylidene)propane-1,3-diamine
Fejfarová, Karla; Dehno Khalaji, Aliakbar; Dušek, Michal; Acta Crystallographica Section E 65 (2009) o2288–; doi:10.1107/S1600536809031651

data_2222996
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2,3-dimethoxybenzylidene)propane-1,3-diamine
;
_journal_coeditor_code           BT5030
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2288
_journal_paper_doi               10.1107/S1600536809031651
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H26 N2 O4'
_chemical_formula_moiety         'C21 H26 N2 O4'
_chemical_formula_sum            'C21 H26 N2 O4'
_chemical_formula_weight         370.4
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2,3-dimethoxybenzylidene)propane-1,3-diamine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3079(3)
_cell_length_b                   9.2915(2)
_cell_length_c                   13.8059(3)
_cell_measurement_reflns_used    24214
_cell_measurement_temperature    120
_cell_measurement_theta_max      62.3336
_cell_measurement_theta_min      3.1975
_cell_volume                     1963.66(7)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_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 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with an Atlas (Gemini ultra Cu)
detector
;
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0027
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26538
_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        62.43
_diffrn_reflns_theta_max         62.43
_diffrn_reflns_theta_min         5.57
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.2527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.5143
_exptl_crystal_size_mid          0.3111
_exptl_crystal_size_min          0.2022
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.09
_refine_ls_extinction_coef       28E2(10)
_refine_ls_extinction_method
'B--C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    105
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.0378
_refine_ls_shift/su_mean         0.0083
_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          0.0767
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                1616
_reflns_number_total             1623
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt5030.cif
_cod_data_source_block           I
_cod_database_code               2222996
_cod_database_fobs_code          2222996