3',4'-Dichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
Li, Xueshu; Parkin, Sean; Duffel, Michael W.; Robertson, Larry W.; Lehmler, Hans-Joachim; Acta Crystallographica Section E 66 (2010) o1615–o1616; doi:10.1107/S1600536810020362

data_2226576
_publ_section_title
;
 3',4'-Dichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
;
_journal_coeditor_code           LH5052
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1615
_journal_page_last               o1616
_journal_paper_doi               10.1107/S1600536810020362
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H9 Cl5 O4 S'
_chemical_formula_moiety         'C14 H9 Cl5 O4 S'
_chemical_formula_sum            'C14 H9 Cl5 O4 S'
_chemical_formula_weight         450.52
_chemical_name_systematic
;
3',4'-Dichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1551(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.24910(10)
_cell_length_b                   40.5988(7)
_cell_length_c                   12.1145(2)
_cell_measurement_reflns_used    47065
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3424.57(10)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELX97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
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_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       52
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_diffrn_reflns_number            44794
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.75
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_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
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_refine_ls_abs_structure_details 'Flack (1983), 6676 Friedel pairs'
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         14652
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0685P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                8149
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5052.cif
_cod_data_source_block           I
_cod_original_cell_volume        3424.57(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226576
_cod_database_fobs_code          2226576