Exploring Supramolecular Self-Assembly of Tetraarylporphyrins by Halogen Interactions. 3. Tin(L)2(A2B2-Porphyrin) Arrays Supported by Concerted Halogen and Hydrogen Bonding
Titi, Hatem M.; Nandi, Goutam; Tripuramallu, Bharat Kumar; Goldberg, Israel; Crystal Growth & Design 15 (2015) 3063–; doi:10.1021/acs.cgd.5b00543

data_4512938
_publ_section_title
;
 Exploring Supramolecular Self-Assembly of Tetraarylporphyrins by Halogen
 Interactions. 3. Tin(L)2(A2B2-Porphyrin) Arrays Supported by Concerted
 Halogen and Hydrogen Bonding
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3063
_journal_paper_doi               10.1021/acs.cgd.5b00543
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C58 H34 I2 N6 O10 Sn'
_chemical_formula_sum            'C58 H34 I2 N6 O10 Sn'
_chemical_formula_weight         1347.40
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 87.205(3)
_cell_angle_gamma                88.339(3)
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_cell_measurement_theta_max      25.13
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_diffrn_detector_area_resol_mean 1.75
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_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_laue_measured_fraction_full 0.980
_diffrn_reflns_laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14600
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.135
_diffrn_reflns_theta_max         25.134
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'ImuS microfocus'
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.170
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_platon_squeeze_details
;
disordered DMF crystallization solvent.
;
_refine_diff_density_max         2.648
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_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0817P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4078
_reflns_number_total             5803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00543_si_001.cif
_cod_data_source_block           ti93sq-8
_cod_depositor_comments
'Adding full bibliography for 4512931--4512939.cif.'
_cod_database_code               4512938
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.853