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_2108600
_publ_section_title
;
 Synthesis, crystal structure, polymorphism and microscopic luminescence
 properties of anthracene derivative compounds
;
_journal_coeditor_code           RA5074
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-14 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 94.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9050(14)
_cell_length_b                   14.948(3)
_cell_length_c                   23.660(5)
_cell_measurement_reflns_used    421
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.754
_cell_measurement_theta_min      1.655
_cell_volume                     2433.5(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multi-axis PRIGo goniometer'
_diffrn_measurement_method
'\w scans, shutterless continuous rotation method'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         26.754
_diffrn_reflns_theta_min         1.655
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  0.00167
_diffrn_standards_number         4807
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.0125
_exptl_crystal_size_min          0.0125
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.5392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3237
_reflns_number_total             4807
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            ra5074sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2433.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108600
_cod_database_fobs_code          2108600
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39066
_shelx_hkl_checksum              72752