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_7250896
_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         'C48 H26 N8'
_chemical_formula_sum            'C48 H26 N8'
_chemical_formula_weight         714.795
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                80.34(2)
_cell_angle_beta                 82.07(2)
_cell_angle_gamma                88.74(2)
_cell_formula_units_Z            1
_cell_length_a                   6.645(4)
_cell_length_b                   11.421(7)
_cell_length_c                   15.338(9)
_cell_measurement_reflns_used    2954
_cell_measurement_temperature    213.0
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.4
_cell_volume                     1136.6(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      213.00
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1568
_diffrn_reflns_av_unetI/netI     0.1739
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23168
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        22.4980
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1514 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.3895.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       block
_exptl_crystal_F_000             370.218
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.4301
_refine_diff_density_min         -0.4084
_refine_diff_density_rms         0.1013
_refine_ls_d_res_high            0.9287
_refine_ls_d_res_low             8.3568
_refine_ls_extinction_coef       0.034(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0528
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0528
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.0194
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+1.9946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2470
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2080
_reflns_number_total             2954
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce00731c2.cif
_cod_data_source_block           sus_ryex2_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7250896--7250898.cif.'
_cod_original_cell_volume        1136.5(12)
_cod_database_code               7250896
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C23(H23), C13(H13), C22(H22), C19(H19), C15(H15), C16(H16),
 C20(H20), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'