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_4512939
_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
'C54 H30 I2 N6 O8 S2 Sn, C6 H4 N O2, 2(C6 H5 N O2)'
_chemical_formula_sum            'C72 H44 I2 N9 O14 S2 Sn'
_chemical_formula_weight         1695.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                76.065(2)
_cell_angle_beta                 82.580(3)
_cell_angle_gamma                72.4330(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0924(3)
_cell_length_b                   13.8395(5)
_cell_length_c                   15.4844(7)
_cell_measurement_reflns_used    5276
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.85
_cell_volume                     1799.57(12)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23002
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         1.850
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             839
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
disordered DMF solvent.
;
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+2.8691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5276
_reflns_number_total             6366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00543_si_001.cif
_cod_data_source_block           ti94sq-9
_cod_depositor_comments
'Adding full bibliography for 4512931--4512939.cif.'
_cod_database_code               4512939
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.824