4-[(2-Chloro-4-nitrophenyl)diazenyl]-<i>N</i>,<i>N</i>-diethylaniline
Gong, Liangyu; Lu, Lihua; Acta Crystallographica Section E 67 (2011) o662–; doi:10.1107/S160053681100537X

data_2229467
_publ_section_title
;
 4-[(2-Chloro-4-nitrophenyl)diazenyl]-<i>N</i>,<i>N</i>-diethylaniline
;
_journal_coeditor_code           NG5115
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o662
_journal_paper_doi               10.1107/S160053681100537X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H17 Cl N4 O2'
_chemical_formula_moiety         'C16 H17 Cl N4 O2'
_chemical_formula_sum            'C16 H17 Cl N4 O2'
_chemical_formula_weight         332.79
_chemical_name_systematic
;
4-[(2-Chloro-4-nitrophenyl)diazenyl]-<i>N</i>,<i>N</i>-diethylaniline
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.795(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   7.5774(6)
_cell_length_c                   18.8628(15)
_cell_measurement_reflns_used    4405
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.54
_cell_volume                     3127.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21470
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
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_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+3.7461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5115.cif
_cod_data_source_block           I
_cod_original_cell_volume        3127.6(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229467
_cod_database_fobs_code          2229467