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_4512932
_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         'C128 H74 I8 N16 O2 Sn Zn2'
_chemical_formula_sum            'C128 H74 I8 N16 O2 Sn Zn2'
_chemical_formula_weight         3132.69
_space_group_crystal_system      triclinic
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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_secondary   difmap
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_cell_angle_beta                 83.401(3)
_cell_angle_gamma                73.505(3)
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_cell_length_c                   25.5337(19)
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_cell_measurement_theta_min      1.82
_cell_volume                     4216.1(5)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
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_diffrn_measured_fraction_theta_max 0.987
_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  0.0387
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_diffrn_reflns_laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56777
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.512
_diffrn_reflns_theta_min         0.817
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
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_platon_squeeze_details
;
disordered DMA solvent that couldn't be modeled by discrete atoms.
;
_refine_diff_density_max         2.221
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         15491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8583
_reflns_number_total             15491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00543_si_001.cif
_cod_data_source_block           ti64sq-2
_cod_depositor_comments
'Adding full bibliography for 4512931--4512939.cif.'
_cod_database_code               4512932
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.760