<i>N,N</i>'-Bis[(4-ethoxyphenyl)aminoacetyl]-4,5-dimethyl-<i>o</i>-phenylenediamine
Kruszynski, Rafal; Bartczak, Tadeusz J.; Mikiciuk-Olasik, Elżbieta; Acta Crystallographica Section E 57 (2001) o953–o955; doi:10.1107/S1600536801015306

data_2200687
_publ_section_title
<i>N,N</i>'-Bis[(4-ethoxyphenyl)aminoacetyl]-4,5-dimethyl-<i>o</i>-phenylenediamine
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o953
_journal_page_last               o955
_journal_paper_doi               10.1107/S1600536801015306
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C28 H34 N4 O4'
_chemical_formula_moiety         'C28 H34 N4 O4'
_chemical_formula_sum            'C28 H34 N4 O4'
_chemical_formula_weight         490.59
_chemical_name_systematic
;
N,N'-Bis[(4-ethoxyphenyl)aminoacetyl]-4,5-dimethyl-o-phenylenediamine
;
_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                90.00
_cell_angle_beta                 95.606(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6542(11)
_cell_length_b                   14.3344(14)
_cell_length_c                   12.7220(12)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     2659.6(4)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1993)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki et al, 1998)'
_computing_molecular_graphics
'XP in SHELXTL/PC (Sheldrick, 1990b) and ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measured_fraction_theta_full .960
_diffrn_measured_fraction_theta_max .960
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54052
_diffrn_reflns_av_R_equivalents  .0402
_diffrn_reflns_av_sigmaI/netI    .0482
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6127
_diffrn_reflns_theta_full        80.79
_diffrn_reflns_theta_max         80.79
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        -3.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .669
_exptl_absorpt_correction_T_max  .789
_exptl_absorpt_correction_T_min  .713
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED. Stoe & Cie (1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1048
_exptl_crystal_size_rad          .46
_refine_diff_density_max         .345
_refine_diff_density_min         -.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          .1154
_refine_ls_R_factor_gt           .0477
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1016P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1748
_reflns_number_gt                3352
_reflns_number_total             5857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6093.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200687
_cod_database_fobs_code          2200687