3,6-Dibromonaphthalene-2,7-diyl bis(trifluoromethanesulfonate)
Wu, Xiang-Xiang; Wan, Yan; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o2698–; doi:10.1107/S1600536811037755

data_2232012
_publ_section_title
;
 3,6-Dibromonaphthalene-2,7-diyl bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           NK2112
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2698
_journal_paper_doi               10.1107/S1600536811037755
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H4 Br2 F6 O6 S2'
_chemical_formula_moiety         'C12 H4 Br2 F6 O6 S2'
_chemical_formula_sum            'C12 H4 Br2 F6 O6 S2'
_chemical_formula_weight         582.09
_chemical_name_systematic
;
3,6-Dibromonaphthalene-2,7-diyl bis(trifluoromethanesulfonate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.169(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2413(11)
_cell_length_b                   26.450(6)
_cell_length_c                   12.429(3)
_cell_measurement_reflns_used    5210
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.77
_cell_volume                     1723.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -34
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17398
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         0.788
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+2.4738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3662
_reflns_number_total             3933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2112.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232012
_cod_database_fobs_code          2232012