Nature of Fluorine Interactions in ‘Wheel and Axle’ Topology Based Hexa-Coordinated Sn(IV)-Porphyrins: An Experimental and Theoretical Analysis
Rani, Jyoti; Arora, Ashim; Ahmed, J. Irshad; Adhikari, Debashis; Natarajan, Palani; Venugopalan, P.; Patra, Ranjan; CrystEngComm  (2020) –; doi:10.1039/D0CE00333F

data_7240788
_publ_section_title
;
 Nature of Fluorine Interactions in &#x2018;Wheel and Axle&#x2019;
 Topology Based Hexa-Coordinated Sn(IV)-Porphyrins: An Experimental and
 Theoretical Analysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00333F
_journal_year                    2020
_chemical_formula_sum            'C54 H24 F10 N8 O4 Sn'
_chemical_formula_weight         1157.50
_chemical_name_common            Penta-fluorobenzoate-tin-porphrin
_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_method           SHELXL-2018/3
_audit_update_record
;
2018-06-02 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                60.769(5)
_cell_angle_beta                 89.027(3)
_cell_angle_gamma                86.065(4)
_cell_formula_units_Z            1
_cell_length_a                   8.7422(3)
_cell_length_b                   12.1360(7)
_cell_length_c                   12.4046(5)
_cell_measurement_reflns_used    12589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.394
_cell_measurement_theta_min      3.2910
_cell_volume                     1145.57(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15679
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.103
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.60726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.8784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4361
_reflns_number_total             4491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00333f2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_cell_volume        1145.57(10)
_cod_database_code               7240788
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              56542