2-Bromo-1,3-bis[2-(2-naphthyl)vinyl]benzene benzene hemisolvate and 9-bromodinaphth[1,2-<i>a</i>:2',1'-<i>j</i>]anthracene
Mague, Joel T.; Chudomel, J. Matthew; Lahti, Paul M.; Acta Crystallographica Section C 67 (2011) o43–o46; doi:10.1107/S0108270110052297

data_2017937
_publ_section_title
;
 2-Bromo-1,3-bis[2-(2-naphthyl)vinyl]benzene benzene hemisolvate and
 9-bromodinaphth[1,2-<i>a</i>:2',1'-<i>j</i>]anthracene
;
_journal_coeditor_code           GZ3187
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o43
_journal_page_last               o46
_journal_paper_doi               10.1107/S0108270110052297
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H17 Br'
_chemical_formula_moiety         'C30 H17 Br'
_chemical_formula_sum            'C30 H17 Br'
_chemical_formula_weight         457.35
_chemical_name_systematic
;
9-bromodinaphth[1,2-<i>a</i>:2',1'-<i>j</i>]anthracene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.021(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.749(3)
_cell_length_b                   13.2672(17)
_cell_length_c                   7.3108(9)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.57
_cell_volume                     1915.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16471
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+1.5496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3829
_reflns_number_total             4390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3187.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017937
_cod_database_fobs_code          2017937