Optical Waveguide and Photoluminescent Polarization in Organic Cocrystal Polymorphs.
Du, Sijia; Ma, Suqian; Xu, Bin; Tian, Wenjing; The journal of physical chemistry letters 12 (2021) 9233–9238; doi:10.1021/acs.jpclett.1c02726

data_8000547
_publ_section_title
;
 Optical Waveguide and Photoluminescent Polarization in Organic Cocrystal
 Polymorphs.
;
_journal_issue                   38
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              9233
_journal_page_last               9238
_journal_paper_doi               10.1021/acs.jpclett.1c02726
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C6 F3 I3, C14 H10 N'
_chemical_formula_sum            'C20 H10 F3 I3 N'
_chemical_formula_weight         701.99
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.284(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9169(19)
_cell_length_b                   13.042(3)
_cell_length_c                   17.248(4)
_cell_measurement_reflns_used    8575
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.727
_cell_measurement_theta_min      2.772
_cell_volume                     2000.2(8)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34629
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.757
_diffrn_reflns_theta_min         2.773
_exptl_absorpt_coefficient_mu    4.719
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1292
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+14.1087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3815
_reflns_number_total             4214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c02726_si_002.cif
_cod_data_source_block           mo_dsj0612_0m
_cod_original_cell_volume        2000.3(7)
_cod_database_code               8000547
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C6(H6), C1(H1), C7(H7), C2(H2), C3(H3), C11(H11), C13(H13),
 C12(H12)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'