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_8000494
_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         '2(C28 H16 F6 N2),  C6 F4 I2'
_chemical_formula_sum            'C62 H32 F16 I2 N4'
_chemical_formula_weight         1390.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.58(3)
_cell_angle_beta                 89.54(3)
_cell_angle_gamma                87.55(3)
_cell_formula_units_Z            1
_cell_length_a                   4.8893(10)
_cell_length_b                   15.372(3)
_cell_length_c                   19.518(4)
_cell_measurement_reflns_used    11569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.11
_cell_volume                     1354.8(6)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12840
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.8531
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6004
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+1.0096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                4756
_reflns_number_total             6004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2.CIF
_cod_data_source_block           shx0824
_cod_depositor_comments
'Adding full bibliography for 8000494--8000495.cif.'
_cod_original_cell_volume        1354.8(5)
_cod_database_code               8000494