2,3,6,7-Tetrakis(bromomethyl)naphthalene
Skibiński, Maciej; Azov, Vladimir A.; Jones, Peter G.; Acta Crystallographica Section E 66 (2010) o1846–o1847; doi:10.1107/S1600536810024311

data_2226442
_publ_section_title
;
 2,3,6,7-Tetrakis(bromomethyl)naphthalene
;
_journal_coeditor_code           FK2020
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1846
_journal_page_last               o1847
_journal_paper_doi               10.1107/S1600536810024311
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H12 Br4'
_chemical_formula_moiety         'C14 H12 Br4'
_chemical_formula_sum            'C14 H12 Br4'
_chemical_formula_weight         499.88
_chemical_melting_point          503
_chemical_name_systematic
;
2,3,6,7-Tetrakis(bromomethyl)naphthalene
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.744(3)
_cell_angle_beta                 78.251(3)
_cell_angle_gamma                64.555(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6144(2)
_cell_length_b                   7.1770(2)
_cell_length_c                   8.7761(3)
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6887
_cell_measurement_theta_min      2.3632
_cell_volume                     368.32(2)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17701
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    10.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0160
_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^)+(0.0181P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0344
_reflns_number_gt                1716
_reflns_number_total             2122
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2020.cif
_cod_data_source_block           I
_cod_database_code               2226442
_cod_database_fobs_code          2226442