2-Nitro-4'-(<i>N</i>,<i>N</i>-diethylamino)azobenzene, C~16~H~18~N~4~O~2~
De-Chun Zhang; Zheng-Hao Fei; Tian-Zhu Zhang; Yan-Qiu Zhang; Kai-Bei Yu; Acta Crystallographica Section C 53 (1997) 1647–1648; doi:10.1107/S0108270197009517

data_2006652
_publ_contact_author
;
 Assoc.Prof.De-Chun Zhang
 Department of Chemistry
 Suzhou University
 Suzhou 215006
 People's Republic of China
;
_publ_section_title
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 2-Nitro-4'-(<i>N</i>,<i>N</i>-diethylamino)azobenzene,
 C~16~H~18~N~4~O~2~
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1647
_journal_page_last               1648
_journal_paper_doi               10.1107/S0108270197009517
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     C6H4NO2NNC6H4N(C2H5)2
_chemical_formula_sum            'C16 H18 N4 O2'
_chemical_formula_weight         298.34
_chemical_melting_point          .378E-305
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.366(3)
_cell_length_b                   8.196(2)
_cell_length_c                   20.999(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.48
_cell_measurement_theta_min      2.35
_cell_volume                     2988.8(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2188
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        1.40
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.113
_refine_ls_extinction_coef       0.0047(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.875
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_obs          .0334
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0374P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0751
_refine_ls_wR_factor_obs         .0694
_reflns_number_observed          1288
_reflns_number_total             2080
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1041.cif
_cod_data_source_block           y474
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0374P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0374P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006652