Side Chain Regioisomers that Dictate Optical Properties and Mechanofluorochromism through Crystal Packing
Sharber, Seth A.; Thomas, Samuel W.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01676

data_4003591
_publ_section_title
;
 Side Chain Regioisomers that Dictate Optical Properties and
 Mechanofluorochromism through Crystal Packing
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01676
_journal_year                    2020
_chemical_formula_sum            'C42 H28 F8 N2 O4'
_chemical_formula_weight         776.66
_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
_cell_angle_alpha                90
_cell_angle_beta                 107.904(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1980(13)
_cell_length_b                   9.1099(9)
_cell_length_c                   15.1637(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1734.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.656
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.656
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39560
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.656
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.439
_diffrn_reflns_theta_min         1.621
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          2.000
_exptl_crystal_size_mid          1.000
_exptl_crystal_size_min          1.000
_exptl_transmission_factor_max   0.7890
_exptl_transmission_factor_min   0.6350
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0708
_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^)+(0.1416P)^2^+0.6950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4276
_reflns_number_total             5568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c01676_si_010.cif
_cod_data_source_block           SS161012_0ma_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003591
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   0.789
_shelx_res_checksum              28167
_shelx_hkl_checksum              56177