Structural and luminescent properties of co-crystals of tetraiodoethylene with two azaphenanthrenes
Cui, Yu-Jin; Su, Feng; Jin, Wei-Jun; Acta Crystallographica Section E 76 (2020) 438–442; doi:10.1107/S2056989020002182

data_2243341
_publ_section_title
;
 Structural and luminescent properties of co-crystals of tetraiodoethylene
 with two azaphenanthrenes
;
_journal_coeditor_code           VM2225
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              438
_journal_page_last               442
_journal_paper_doi               10.1107/S2056989020002182
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '0.5 C2 I4 , C13 H9 N'
_chemical_formula_moiety         '0.5 (C2 I4) , (C13 H9 N)'
_chemical_formula_sum            'C14 H9 I2 N'
_chemical_formula_weight         445.02
_chemical_name_systematic
;
Tetraiodoethylene--phenanthridine (1/2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 116.272(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2920(18)
_cell_length_b                   4.8348(4)
_cell_length_c                   24.8761(16)
_cell_measurement_reflns_used    5311
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      3.14
_cell_volume                     2619.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008),
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12094
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.315
_diffrn_reflns_theta_min         3.140
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.778
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0187P)^2^+28.9715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                1782
_reflns_number_total             2635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2225sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243341
_cod_database_fobs_code          2243341
_shelx_estimated_absorpt_t_min   0.328
_shelx_estimated_absorpt_t_max   0.381
_shelx_hkl_checksum              24405
_shelx_res_checksum              18336