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_7240348
_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 Br2 I4 N4 O4 Sn'
_chemical_formula_weight         1634.98
_chemical_name_common            4-bromobenzoate-tin-tetraiodoporphrin
_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_block_doi                 10.5517/ccdc.csd.cc24cj35
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.763(7)
_cell_angle_beta                 100.739(5)
_cell_angle_gamma                96.909(5)
_cell_formula_units_Z            1
_cell_length_a                   8.8174(5)
_cell_length_b                   10.8226(8)
_cell_length_c                   15.2360(12)
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.265
_cell_measurement_theta_min      3.657
_cell_volume                     1390.35(18)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.935
_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  0.0435
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18793
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_min         3.199
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59871
_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    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+5.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3838
_reflns_number_total             5938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp00351d2.cif
_cod_data_source_block           s2
_cod_depositor_comments
'Adding full bibliography for 7240348--7240349.cif.'
_cod_original_cell_volume        1390.35(17)
_cod_database_code               7240348
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              33868