2,4-Dichloro-1-[1-(2,4-dichlorobenzyloxy)ethyl]benzene
Jasinski, Jerry P.; Butcher, Ray J.; Chidan Kumar, C. S.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 66 (2010) o165–o166; doi:10.1107/S1600536809053422

data_2224689
_publ_section_title
;
 2,4-Dichloro-1-[1-(2,4-dichlorobenzyloxy)ethyl]benzene
;
_journal_coeditor_code           IS2502
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o165
_journal_page_last               o166
_journal_paper_doi               10.1107/S1600536809053422
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H12 Cl4 O'
_chemical_formula_moiety         'C15 H12 Cl4 O'
_chemical_formula_sum            'C15 H12 Cl4 O'
_chemical_formula_weight         350.05
_chemical_name_systematic
;
2,4-Dichloro-1-[1-(2,4-dichlorobenzyloxy)ethyl]benzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                62.313(3)
_cell_angle_beta                 70.246(4)
_cell_angle_gamma                71.467(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3755(4)
_cell_length_b                   9.9229(4)
_cell_length_c                   9.9667(4)
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.4370
_cell_measurement_theta_min      4.7183
_cell_volume                     758.22(6)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10547
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         4.73
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisRed</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
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_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                3334
_reflns_number_total             4961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2502.cif
_cod_data_source_block           I
_cod_original_cell_volume        758.22(5)
_cod_database_code               2224689
_cod_database_fobs_code          2224689