Alkyloxy modified pyrene fluorophores with tunable photophysical and crystalline properties
Kapf, Andreas; Eslahi, Hassan; Blanke, Meik; Saccone, Marco; Giese, Michael; Albrecht, Marcel; New Journal of Chemistry 43 (2019) 6361–; doi:10.1039/C9NJ00652D

data_1550822
_publ_section_title
;
 Alkyloxy modified pyrene fluorophores with tunable photophysical and
 crystalline properties
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6361
_journal_paper_doi               10.1039/C9NJ00652D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C96 H122 O4'
_chemical_formula_sum            'C96 H122 O4'
_chemical_formula_weight         1339.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-02-05 deposited with the CCDC.    2019-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                76.316(9)
_cell_angle_beta                 80.633(8)
_cell_angle_gamma                74.795(9)
_cell_formula_units_Z            1
_cell_length_a                   9.701(3)
_cell_length_b                   12.944(4)
_cell_length_c                   17.212(5)
_cell_measurement_reflns_used    869
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.26
_cell_volume                     2014.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_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  0.1055
_diffrn_reflns_av_unetI/netI     0.2805
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16556
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.722
_diffrn_reflns_theta_min         1.225
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.696
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.2736
_refine_ls_R_factor_gt           0.0700
_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^)+(0.0531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2379
_reflns_number_total             8277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00652d2.cif
_cod_data_source_block           sh4092
_cod_depositor_comments
'Adding full bibliography for 1550821--1550822.cif.'
_cod_database_code               1550822
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2014/6
_shelx_res_checksum              25060