Homo- and hetero-halogen interaction based molecular associations in wheel–axle topology derived Sn(iv) porphyrin complexes: an experimental and theoretical analysis
Siddiqui, Rafia; Rani, Jyoti; Akshita,; Dhamija, Swati; Shivam, Kumar; Kagra, Deepika; Sharma, Purshotam; Venugopalan, P.; Patra, Ranjan; CrystEngComm 25 (2023) 4946–4959; doi:10.1039/D3CE00342F

data_7247165
_publ_section_title
;
 Homo- and hetero-halogen interaction based molecular associations in
 wheel--axle topology derived Sn(iv) porphyrin complexes: an experimental
 and theoretical analysis
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              4946
_journal_page_last               4959
_journal_paper_doi               10.1039/D3CE00342F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C64 H40 F6 I4 N4 O4 Sn'
_chemical_formula_weight         1669.29
_chemical_name_common            2,4,6-trifluorobenzoate-tin-tetraiodoporphrin
_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
_audit_update_record
;
2022-10-26 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.748(3)
_cell_angle_gamma                90
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_cell_measurement_theta_min      3.2760
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21874
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.286
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
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_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.16
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_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5312
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0542
_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^)+(0.1081P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4199
_reflns_number_total             5312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00342f2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7247163--7247169.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247165
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8231