Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins.
Rani, Jyoti; Grover, Vratta; Dhamija, Swati; Titi, Hatem M.; Patra, Ranjan; Physical chemistry chemical physics : PCCP 22 (2020) 11558–11566; doi:10.1039/d0cp00351d

data_7240349
_publ_section_title
;
 Computational insight into the halogen bonded self-assembly of
 hexa-coordinated metalloporphyrins.
;
_journal_issue                   20
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11558
_journal_page_last               11566
_journal_paper_doi               10.1039/d0cp00351d
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C58 H32 Cl2 I4 N4 O4 Sn'
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_chemical_name_common            4-Chlorobenzoate-tin-tetraiodoporphrin
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      293(2)
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'SuperNova, Single source at offset/far, HyPix3000'
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_source                   'micro-focus sealed X-ray tube'
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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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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+1.7770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5294
_reflns_number_total             6425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp00351d2.cif
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_cod_depositor_comments
'Adding full bibliography for 7240348--7240349.cif.'
_cod_database_code               7240349
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              30474
_shelx_fab_checksum              91329