Benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
Ocak Ískeleli, Nazan; Ag̃ar, Ayşen; Acta Crystallographica Section E 61 (2005) o1942–o1943; doi:10.1107/S1600536805016648

data_2205995
_publ_section_title
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 Benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1942
_journal_page_last               o1943
_journal_paper_doi               10.1107/S1600536805016648
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H13 Cl N2 O3'
_chemical_formula_moiety         'C22 H13 Cl N2 O3'
_chemical_formula_sum            'C22 H13 Cl N2 O3'
_chemical_formula_weight         388.79
_chemical_name_systematic
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Benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.298(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1240(10)
_cell_length_b                   7.2832(5)
_cell_length_c                   16.3599(19)
_cell_measurement_reflns_used    5493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.54
_cell_volume                     949.24(18)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.9642
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.310
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_refine_ls_abs_structure_details 'Flack (1983), 1200 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3213
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_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0587P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2127
_reflns_number_total             3213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh6007.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        949.24(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2205995
_cod_database_fobs_code          2205995