Energy framework approach to the supramolecular reactions: interplay of the secondary bonding interaction in Ph2E2 (E = Se, Te)/p-I-C6F4-I co-crystals
Torubaev, Yury V.; Rai, Dhirendra K.; Skabitsky, Ivan V.; Pakhira, Srimanta; Dmitrienko, Artem; New Journal of Chemistry 43 (2019) 7941–; doi:10.1039/C9NJ00347A

data_7058311
_publ_section_title
;
 Energy framework approach to the supramolecular reactions: interplay of
 the secondary bonding interaction in Ph2E2 (E = Se, Te)/p-I-C6F4-I
 co-crystals
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7941
_journal_paper_doi               10.1039/C9NJ00347A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C3 F2 I, C12 H10 Se2'
_chemical_formula_sum            'C15 H10 F2 I Se2'
_chemical_formula_weight         513.07
_chemical_name_systematic
'diphenyl diseleride 1,2,4,5-tetrafluoro-3,6-diiodobenzene'
_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'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2018-01-10 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.613(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1178(7)
_cell_length_b                   5.6743(4)
_cell_length_c                   26.6419(18)
_cell_measurement_reflns_used    5010
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.44
_cell_volume                     1524.59(18)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15346
_diffrn_reflns_theta_full        28.3654
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.882
_exptl_absorpt_correction_T_max  0.8257
_exptl_absorpt_correction_T_min  0.2606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0673 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.3156.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             954.2637
_exptl_crystal_size_max          0.668
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.6900
_refine_diff_density_min         -0.5801
_refine_diff_density_rms         0.1476
_refine_ls_d_res_high            0.7480
_refine_ls_d_res_low             8.3615
_refine_ls_goodness_of_fit_ref   1.0103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0103
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0484
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                3214
_reflns_number_total             3816
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj00347a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058311--7058312.cif.'
_cod_database_code               7058311
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C4(H4), C10(H10), C12(H12), C8(H8), C9(H9), C5(H5), C3(H3),
 C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'