<i>N</i>-[3-Phenyl-1-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)prop-2-enylidene]aniline
Xiu-Rong Hu; Jian-Ming Gu; Acta Crystallographica Section E 60 (2004) o1773–o1774; doi:10.1107/S1600536804022354

data_2204359
_publ_section_title
<i>N</i>-[3-Phenyl-1-(2,3,5,6-tetrachloro-4-hydroxyphenoxy)prop-2-enylidene]aniline
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1773
_journal_page_last               o1774
_journal_paper_doi               10.1107/S1600536804022354
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C21 H13 Cl4 N O2 '
_chemical_formula_sum            'C21 H13 Cl4 N O2'
_chemical_formula_weight         453.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.577(3)
_cell_angle_beta                 91.2210(8)
_cell_angle_gamma                90.524(2)
_cell_formula_units_Z            4
_cell_length_a                   11.7423(4)
_cell_length_b                   12.4902(6)
_cell_length_c                   13.8929(4)
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     2027.35(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15459
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.382
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7043
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.7447P] where  P= (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                6021
_reflns_number_total             7043
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            lh6261.cif
_cod_data_source_block           I
_cod_original_cell_volume        2027.30(10)
_cod_original_formula_sum        'C21 H13 Cl4 N O2 '
_cod_database_code               2204359
_cod_database_fobs_code          2204359