Long-range supramolecular synthon polymorphism: a case study of two new polymorphic cocrystals of Ph2Te2–1,4-C6F4I2
Torubaev, Yury V.; Skabitsky, Ivan V.; Anisimov, Aleksei A.; Ananyev, Ivan V.; CrystEngComm 24 (2022) 1442–1452; doi:10.1039/D1CE01487K

data_7244220
_publ_section_title
;
 Long-range supramolecular synthon polymorphism: a case study of two new
 polymorphic cocrystals of Ph2Te2--1,4-C6F4I2
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1442
_journal_page_last               1452
_journal_paper_doi               10.1039/D1CE01487K
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C12 H10 Te2, C3 F2 I'
_chemical_formula_sum            'C15 H10 F2 I Te2'
_chemical_formula_weight         610.35
_chemical_name_systematic
'diphenyl ditelluride 1,2,4,5-tetrafluoro-3,6-diiodobenzene'
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1yypj3
_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.	2022-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.761(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2557(10)
_cell_length_b                   5.3985(4)
_cell_length_c                   23.3604(18)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.90
_cell_measurement_theta_min      2.69
_cell_volume                     1623.7(2)
_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 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25826
_diffrn_reflns_theta_full        28.9985
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.501
_exptl_absorpt_correction_T_max  0.6484
_exptl_absorpt_correction_T_min  0.3882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.5987.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.4966
_exptl_crystal_description       prism
_exptl_crystal_F_000             1095.5284
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.7794
_refine_diff_density_min         -0.5474
_refine_diff_density_rms         0.1352
_refine_ls_d_res_high            0.7330
_refine_ls_d_res_low             7.3268
_refine_ls_goodness_of_fit_ref   1.0356
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     168
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0356
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0176P)^2^+1.2069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -18
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              -13
_reflns_number_gt                3863
_reflns_number_total             4321
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce01487k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7244220--7244221.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7244220
_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), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8)
2.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2)
;
_olex2_submission_special_instructions 'No special instructions were received'