The 1:1 Molecular Complex of <i>N</i>,<i>N</i>'-Bis(4-methoxybenzylidene)ethylenediamine and Hydroquinone
Panneerselvam, K.; Soriano-García, M.; Reyes-Arellano, A.; Tamariz-Mascarúa, J.; Mendoza-Sánchez, R. I.; Acta Crystallographica Section C 52 (1996) 3098–3100; doi:10.1107/S0108270196011067

data_2005783
_publ_section_title
;
 The 1:1 Molecular Complex of
 <i>N</i>,<i>N</i>'-Bis(4-methoxybenzylidene)ethylenediamine and
 Hydroquinone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3098
_journal_page_last               3100
_journal_paper_doi               10.1107/S0108270196011067
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H20 N2 O2, C6 H6 O2'
_chemical_formula_moiety         'C18 H20 N2 O2, C6 H6 O2'
_chemical_formula_sum            'C24 H26 N2 O4'
_chemical_formula_weight         406.46
_chemical_melting_point          425.6(5)
_chemical_name_systematic
;
N,N-bis-(4-methoxybenziliden)ethylendiamine:Hydroquinone (1:1)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 113.32(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.929(3)
_cell_length_b                   9.357(3)
_cell_length_c                   10.434(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      20
_cell_volume                     1069.5(6)
_computing_cell_refinement       'XSCANS (Siemens, 1992)'
_computing_data_collection       'P4 diffractometer software'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       P4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1513
_diffrn_reflns_theta_max         56.67
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            rectangular
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      1.260
_exptl_crystal_density_method    'flotation in benzene/chloroform solution'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0464P)^2^ + 0.2935P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0952
_refine_ls_wR_factor_obs         0.0904
_reflns_number_observed          1275
_reflns_number_total             1420
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1210.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '152-153C' was changed to '425.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1069.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005783