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_7244221
_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, C6 F4 I2'
_chemical_formula_sum            'C18 H10 F4 I2 Te2'
_chemical_formula_weight         811.26
_chemical_name_systematic
'diphenylditelluride 1,4-diiodo-tetrafluorobenzene'
_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_date             2021-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-21 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.684(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8200(4)
_cell_length_b                   8.6628(5)
_cell_length_c                   33.6106(19)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.43
_cell_volume                     1983.5(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            20926
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.427
_exptl_absorpt_coefficient_mu    6.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.6951.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.717
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.915
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.384
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0450
_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^)+71.2623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1987
_reflns_number_total             2124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01487k2.cif
_cod_data_source_block           mo_ditfb_ph2te2_22x_0m
_cod_depositor_comments
'Adding full bibliography for 7244220--7244221.cif.'
_cod_database_code               7244221
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.581
_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)
;
_shelx_res_checksum              92648
_shelx_hkl_checksum              55395
_olex2_submission_special_instructions 'No special instructions were received'