X-ray diffraction and computational studies of the pressure-dependent tetrachloroethane solvation of diphenylanthracene
Fabbiani, Francesca P. A.; Bergantin, Stefano; Gavezzotti, Angelo; Rizzato, Silvia; Moret, Massimo; CrystEngComm 18 (2016) 2173–; doi:10.1039/C6CE00055J

data_7224289
_publ_section_title
;
 X-ray diffraction and computational studies of the pressure-dependent
 tetrachloroethane solvation of diphenylanthracene
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2173
_journal_paper_doi               10.1039/C6CE00055J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C26 H18'
_chemical_formula_sum            'C26 H18'
_chemical_formula_weight         330.40
_chemical_name_systematic        9,10-Diphenylanthracene
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'known coordinates'
_atom_sites_solution_secondary   'known coordinates'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-16 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.931(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4702(9)
_cell_length_b                   13.3923(10)
_cell_length_c                   12.0158(11)
_cell_measurement_reflns_used    525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.9
_cell_volume                     1684.9(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'known coordinates'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.607
_diffrn_measured_fraction_theta_max 0.603
_diffrn_measurement_device       'Bruker AXS APEX II'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \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  0.0204
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.607
_diffrn_reflns_Laue_measured_fraction_max 0.603
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6071
_diffrn_reflns_point_group_measured_fraction_full 0.607
_diffrn_reflns_point_group_measured_fraction_max 0.603
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.337
_diffrn_reflns_theta_min         2.469
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_correction_T_min  0.7939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V.2008/1
SHADE (Parsons, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,1,2,2-tetrachloroethane'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0090(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         937
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0411P)^2^+1.0420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                765
_reflns_number_total             937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00055j4.cif
_cod_data_source_block           diphenylanthracene_0p5_GPa
_cod_depositor_comments
'Adding full bibliography for 7224288--7224290.cif.'
_cod_database_code               7224289
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              76237