Exploration of the polymorph landscape for 1,1,4,4-tetraphenyl-1,3-butadiene
Bacchi, A.; Brillante, A.; Crocco, D.; Chierotti, M. R.; Della Valle, R. G.; Girlando, A.; Masino, M.; Pelagatti, P.; Venuti, E.; CrystEngComm 16 (2014) 8205–; doi:10.1039/C4CE01046A

data_7216734
_publ_section_title
;
 Exploration of the polymorph landscape for
 1,1,4,4-tetraphenyl-1,3-butadiene
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8205
_journal_paper_doi               10.1039/C4CE01046A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C28 H22'
_chemical_formula_weight         358.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                83.79(1)
_cell_angle_beta                 76.41(1)
_cell_angle_gamma                87.92(1)
_cell_formula_units_Z            3
_cell_length_a                   9.835(7)
_cell_length_b                   10.222(7)
_cell_length_c                   16.06(1)
_cell_measurement_reflns_used    4095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      5
_cell_volume                     1560.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Altomare et al. 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       '\w scan'
_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  0.0523
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.800
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14226
_diffrn_reflns_point_group_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.421
_diffrn_reflns_theta_min         1.311
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS procedure'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.050
_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     379
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+0.1021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                3290
_reflns_number_total             4516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01046a2.cif
_cod_data_source_block           delta
_cod_depositor_comments
'Adding full bibliography for 7216734--7216735.cif.'
_cod_database_code               7216734