4'-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
Li, Xueshu; Parkin, Sean; Robertson, Larry W.; Lehmler, Hans-Joachim; Acta Crystallographica Section E 64 (2008) o2464–; doi:10.1107/S1600536808038865

data_2220147
_publ_section_title
;
 4'-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
;
_journal_coeditor_code           DN2403
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2464
_journal_paper_doi               10.1107/S1600536808038865
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H10 Cl4 O4 S'
_chemical_formula_moiety         'C14 H10 Cl4 O4 S'
_chemical_formula_sum            'C14 H10 Cl4 O4 S'
_chemical_formula_weight         416.08
_chemical_name_systematic
;
4'-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
;
_space_group_IT_number           29
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_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
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_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)'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
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_diffrn_reflns_theta_max         27.49
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_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.679
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_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_abs_structure_details 'Flack (1983), 2481 Friedel Pairs'
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_refine_ls_number_reflns         6476
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_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0569P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_original_cell_volume        3303.3(11)
_cod_database_code               2220147
_cod_database_fobs_code          2220147