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_2108601
_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         'C36 H50 Si2'
_chemical_formula_sum            'C36 H50 Si2'
_chemical_formula_weight         538.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                115.07(3)
_cell_angle_beta                 102.61(3)
_cell_angle_gamma                98.82(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6020(17)
_cell_length_b                   10.085(2)
_cell_length_c                   11.209(2)
_cell_measurement_reflns_used    1335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.480
_cell_measurement_theta_min      2.170
_cell_volume                     825.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.909
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27676
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         31.480
_diffrn_reflns_theta_min         2.170
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  0.00167
_diffrn_standards_number         4620
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       block
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0706P)^2^+0.1231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4447
_reflns_number_total             4620
_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           II
_cod_database_code               2108601
_cod_database_fobs_code          2108601
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.999
_shelx_estimated_absorpt_t_max   1.000
_shelx_res_checksum              18063
_shelx_hkl_checksum              18567