Effect of twisted molecular geometry on the solid-state emissions of an anthracene fluorophore
Gogoi, Gayatri; Sarma, Rupam J.; CrystEngComm 25 (2023) 4582–4591; doi:10.1039/D3CE00481C

data_7247050
_publ_section_title
;
 Effect of twisted molecular geometry on the solid-state emissions of an
 anthracene fluorophore
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4582
_journal_page_last               4591
_journal_paper_doi               10.1039/D3CE00481C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C22 H16 N2 O2'
_chemical_formula_sum            'C22 H16 N2 O2'
_chemical_formula_weight         340.36
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-05-09 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                77.424(5)
_cell_angle_beta                 86.116(4)
_cell_angle_gamma                67.045(4)
_cell_formula_units_Z            4
_cell_length_a                   11.3394(8)
_cell_length_b                   11.3450(8)
_cell_length_c                   14.9825(10)
_cell_measurement_reflns_used    4035
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.18
_cell_volume                     1731.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27578
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.596
_diffrn_reflns_theta_min         1.393
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.990
_exptl_transmission_factor_min   0.983
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0965P)^2^+0.2359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3805
_reflns_number_total             7160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00481c2.cif
_cod_data_source_block           tri
_cod_depositor_comments
;
Adding full bibliography for 7247048--7247050.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H32 N4 O4'
_cod_original_formula_weight         680.73
_cod_original_formula_moiety         'C44 H32 N4 O4'
_cod_original_formula_units_Z            2
_cod_database_code               7247050
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.991
_exptl_absorpt_special_details   'Sheldrick,G.M.,2015,University of gottingen'
_shelx_res_checksum              25263