Self-assembly of tin(iv) cyanophenyl porphyrins into hydrogen-bonded frameworks reinforced by halogen bonding: synthesis, structure and computational perspectives
Bandaru, Rohith Phaneendra; Jami, Ananda Kumar; Tripuramallu, Bharat Kumar; CrystEngComm 27 (2025) 7081–7093; doi:10.1039/D5CE00731C

data_7250898
_publ_section_title
;
 Self-assembly of tin(iv) cyanophenyl porphyrins into hydrogen-bonded
 frameworks reinforced by halogen bonding: synthesis, structure and
 computational perspectives
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              7081
_journal_page_last               7093
_journal_paper_doi               10.1039/D5CE00731C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C62 H32 I2 N8 O4 Sn, 2(C3 H7 N O)'
_chemical_formula_sum            'C68 H46 I2 N10 O6 Sn'
_chemical_formula_weight         1471.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                73.879(3)
_cell_angle_beta                 80.487(3)
_cell_angle_gamma                75.715(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7190(5)
_cell_length_b                   12.2333(9)
_cell_length_c                   17.0991(13)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.41
_cell_volume                     1495.05(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Olex2 1.5 (Dolomanov et al., 2009)'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.971
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17868
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         1.773
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.8971.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.084
_refine_diff_density_rms         0.008
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0510P)^2^+0.0455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4120
_reflns_number_total             5143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00731c2.cif
_cod_data_source_block           bkt10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250896--7250898.cif.
;
_cod_database_code               7250898
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.863
_shelx_estimated_absorpt_t_min   0.702
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(C34) = Uanis(N015) = Uanis(C32) = Uanis(C33)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C18(H18), C16(H16), C7(H7), C15(H15), C8(H8), C13(H13),
 C27(H27), C22(H22), C12(H12), C19(H19), C21(H21), C28(H28), C31(H31), C30(H30),
  C34(H34)
3.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_shelx_res_checksum              76398
_olex2_submission_special_instructions 'No special instructions were received'