Secondary interactions in two related terphenyl derivatives: 2',5'-dimethyl-<i>p</i>-terphenyl and 2',5'-bis(bromomethyl)-<i>p</i>-terphenyl
Jones, Peter G.; Zemanek, Aleksander; Kuś, Piotr; Acta Crystallographica Section C 63 (2007) o73–o76; doi:10.1107/S0108270106052668

data_2015740
_publ_section_title
;
 Secondary interactions in two related terphenyl derivatives:
 2',5'-dimethyl-<i>p</i>-terphenyl and
 2',5'-bis(bromomethyl)-<i>p</i>-terphenyl
;
_journal_coeditor_code           GG3053
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o73
_journal_page_last               o76
_journal_paper_doi               10.1107/S0108270106052668
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H16 Br2'
_chemical_formula_moiety         'C20 H16 Br2'
_chemical_formula_sum            'C20 H16 Br2'
_chemical_formula_weight         416.15
_chemical_name_systematic
;
2',5'-bis(bromomethyl)-p-terphenyl
;
_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                 90.248(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1019(12)
_cell_length_b                   8.2736(11)
_cell_length_c                   17.726(2)
_cell_measurement_reflns_used    7864
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.30
_cell_volume                     1628.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30410
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    4.972
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.3943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.528
_refine_diff_density_min         -1.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0633P)^2^+4.9114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                3628
_reflns_number_total             4955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3053.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015740
_cod_database_fobs_code          2015740