1,3,5-Tris(bromomethyl)benzene
Fernandes, José A.; Vilela, Sérgio M. F.; Ribeiro-Claro, Paulo J. A.; Almeida Paz, Filipe A.; Acta Crystallographica Section C 67 (2011) o198–o200; doi:10.1107/S0108270111013618

data_2018118
_publ_section_title
;
 1,3,5-Tris(bromomethyl)benzene
;
_journal_coeditor_code           TP3001
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o198
_journal_page_last               o200
_journal_paper_doi               10.1107/S0108270111013618
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H9 Br3'
_chemical_formula_moiety         'C9 H9 Br3'
_chemical_formula_sum            'C9 H9 Br3'
_chemical_formula_weight         356.89
_chemical_name_systematic
;
1,3,5-tris(Bromomethyl)benzene
;
_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
_cell_angle_alpha                99.756(2)
_cell_angle_beta                 93.909(2)
_cell_angle_gamma                96.506(2)
_cell_formula_units_Z            2
_cell_length_a                   4.6061(2)
_cell_length_b                   8.2473(2)
_cell_length_c                   14.7545(4)
_cell_measurement_reflns_used    4388
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.66
_cell_volume                     546.64(3)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13782
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         4.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.016
_exptl_absorpt_correction_T_max  0.7335
_exptl_absorpt_correction_T_min  0.3515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.4156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                2866
_reflns_number_total             4130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tp3001.cif
_cod_data_source_block           I
_cod_database_code               2018118
_cod_database_fobs_code          2018118