1-Bromo-2,7-di-<i>tert</i>-butylpyrene
Xia, Guang-Ming; Liu, Zhi-Qiang; Lu, Ping; Sun, Guo-Xin; Chen, Hong-Yu; Acta Crystallographica Section E 66 (2010) o216–; doi:10.1107/S1600536809054257

data_2224608
_publ_section_title
;
 1-Bromo-2,7-di-<i>tert</i>-butylpyrene
;
_journal_coeditor_code           CV2677
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o216
_journal_paper_doi               10.1107/S1600536809054257
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H25 Br'
_chemical_formula_moiety         'C24 H25 Br'
_chemical_formula_sum            'C24 H25 Br'
_chemical_formula_weight         393.35
_chemical_name_systematic
;
1-Bromo-2,7-di-<i>tert</i>-butylpyrene
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4678(4)
_cell_length_b                   14.5221(2)
_cell_length_c                   6.24360(10)
_cell_measurement_reflns_used    3661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2695
_cell_measurement_theta_min      2.8052
_cell_volume                     1946.49(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15786
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.133
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.839
_refine_ls_abs_structure_details 'Flack (1983), 1930 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1998P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2808
_reflns_number_gt                2741
_reflns_number_total             4402
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2677.cif
_cod_data_source_block           I
_cod_database_code               2224608
_cod_database_fobs_code          2224608