Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds
Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620004424

data_2108599
_publ_section_title
;
 Synthesis, crystal structure, polymorphism and microscopic luminescence
 properties of anthracene derivative compounds
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620004424
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C24 H22 F4 Si2'
_chemical_formula_sum            'C24 H22 F4 Si2'
_chemical_formula_weight         442.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1zq5zv
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-04-19 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.

2019-05-13 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 94.735(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7352(4)
_cell_length_b                   14.8514(8)
_cell_length_c                   23.3648(13)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.53
_cell_volume                     2329.1(2)
_computing_cell_refinement       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_reduction        '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2018/1</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4199
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.305
_diffrn_reflns_theta_min         3.530
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>TWINABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00056(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+11.8554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4036
_reflns_number_total             4199
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {e355b952-b350-4497-a361-c8206c67bf28}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            ra5074sup5.txt
_cod_data_source_block           x09128
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108599
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.918
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
_shelx_res_checksum              37339
_shelx_hkl_checksum              30803
_publcif_funding_html
;
;