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_8000548
_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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.192(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0705(7)
_cell_length_b                   37.539(5)
_cell_length_c                   10.7938(16)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      26.057
_cell_measurement_theta_min      2.877
_cell_volume                     2053.0(5)
_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      98.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.744
_diffrn_reflns_theta_min         2.877
_exptl_absorpt_coefficient_mu    4.598
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1292
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+8.7460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3167
_reflns_number_total             4363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c02726_si_003.cif
_cod_data_source_block           mo_dsj_0714_2_0m
_cod_database_code               8000548
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C14(H14), C13(H13), C12(H12), C3(H3), C1(H1), C2(H2), C9(H9),
 C11(H11)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'