Dichlorobis(2,4-dichloro-5-fluorophenyl)methane
Guang-Xiang Zhong; Kun Zhao; Ya-Ping Lü; Wei-Xiao Hu; Acta Crystallographica Section E 62 (2006) o4629–o4630; doi:10.1107/S1600536806037688

data_2210796
_publ_section_title
;
 Dichlorobis(2,4-dichloro-5-fluorophenyl)methane
;
_journal_coeditor_code           TK2067
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4629
_journal_page_last               o4630
_journal_paper_doi               10.1107/S1600536806037688
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H4 Cl6 F2'
_chemical_formula_moiety         'C13 H4 Cl6 F2'
_chemical_formula_sum            'C13 H4 Cl6 F2'
_chemical_formula_weight         410.89
_chemical_name_systematic
;
Dichlorobis(2,4-dichloro-5-fluorophenyl)methane
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.896(9)
_cell_length_b                   11.483(4)
_cell_length_c                   6.614(2)
_cell_measurement_reflns_used    10723
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1511.1(10)
_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  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1993)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.037
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_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_theta_full        27.5
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_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
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_refine_diff_density_max         0.32
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_refine_ls_extinction_coef       40(2)
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         1189
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0007Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                1186
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_reflns_threshold_expression     F^2^>2\s(F^2^)
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