Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor
Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun; Acta Crystallographica Section B 73 (2017) 247–254; doi:10.1107/S205252061700292X

data_2108088
_publ_section_title
;
 Color-tunable phosphorescence of 1,10-phenanthrolines by
 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled
 <i>via</i> bifurcated C---I&#x00B7;&#x00B7;&#x00B7;N halogen bonds using
 1,4-diiodotetrafluorobenzene as a bonding donor
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              247
_journal_page_last               254
_journal_paper_doi               10.1107/S205252061700292X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C54 H32 F4 I2 N4'
_chemical_formula_weight         1066.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.609(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.367(5)
_cell_length_b                   11.435(8)
_cell_length_c                   25.882(16)
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.42
_cell_measurement_theta_min      2.38
_cell_volume                     2176(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14556
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.7138
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yallow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.740
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                3673
_reflns_number_total             5049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao5026sup1.cif
_cod_data_source_block           150617a_0m
_cod_depositor_comments
;

2019-10-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2176(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C27 H16 F2 I N2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     533.32
_cod_database_code               2108088
_cod_database_fobs_code          2108088