Tuning Organic Microcrystal Morphologies through Crystal Engineering Strategies toward Anisotropic Optical Waveguide.
Ding, Zeyang; Shang, Hongxing; Geng, Yijia; Zhang, Shi-Tong; Huo, Zepeng; Yang, Zairan; Li, Bao; Xu, Weiqing; Jiang, Shimei; The journal of physical chemistry letters 12 (2021) 4585–4592; doi:10.1021/acs.jpclett.1c00769

data_8000495
_publ_section_title
;
 Tuning Organic Microcrystal Morphologies through Crystal Engineering
 Strategies toward Anisotropic Optical Waveguide.
;
_journal_issue                   19
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              4585
_journal_page_last               4592
_journal_paper_doi               10.1021/acs.jpclett.1c00769
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C28 H16 F6 N2'
_chemical_formula_sum            'C28 H16 F6 N2'
_chemical_formula_weight         494.43
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.54(3)
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_cell_formula_units_Z            4
_cell_length_a                   14.799(3)
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_cell_length_c                   15.092(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
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_cell_volume                     2224.9(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20700
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9843
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.13
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.494
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5059
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_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+0.8709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                3990
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.CIF
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_cod_depositor_comments
'Adding full bibliography for 8000494--8000495.cif.'
_cod_original_cell_volume        2224.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000495