Wheel-and-axle topology-driven halogen bonds: formation of ladder, 1D and 2D networks in hexa-coordinated Sn(iv) porphyrins
Rani, Jyoti; Kaur, Gurkiran; Sushila, Sushila; Diksha, Diksha; Yadav, Rashmi; Kataria, Ramesh; Venugopalan, Paloth; Natarajan, Palani; Chaudhary, Arvind; Patra, Ranjan; CrystEngComm 21 (2019) 1150–; doi:10.1039/C8CE01877D

data_7232123
_publ_section_title
;
 Wheel-and-axle topology-driven halogen bonds: formation of ladder, 1D and
 2D networks in hexa-coordinated Sn(iv) porphyrins
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1150
_journal_paper_doi               10.1039/C8CE01877D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C60 H36 F4 I4 N4 O5 S Sn'
_chemical_formula_weight         1627.28
_chemical_name_common            3,5-Difluoromobenzoate-tin-tetraiodoporphrin
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-31 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.847(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2058(3)
_cell_length_b                   17.3651(5)
_cell_length_c                   11.8806(3)
_cell_measurement_reflns_used    17052
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0640
_cell_measurement_theta_min      3.3470
_cell_volume                     2903.32(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    SHELX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25719
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.359
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66069
_exptl_absorpt_correction_type   multi-scan
_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
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       Block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0699
_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^)+(0.1075P)^2^+3.6615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4322
_reflns_number_total             5698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01877d2.cif
_cod_data_source_block           shelx_CCDC7
_cod_depositor_comments
'Adding full bibliography for 7232116--7232123.cif.'
_cod_database_code               7232123
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.758
_shelx_res_checksum              43446