Fused core-modified meso-aryl expanded porphyrins.
Chandrashekar, T. K.; Prabhuraja, V.; Gokulnath, S.; Sabarinathan, R.; Srinivasan, A.; Chemical communications (Cambridge, England) 46 (2010) 5915–5917; doi:10.1039/c000387e

data_7113085
_publ_section_title
;
 Fused core-modified meso-aryl expanded porphyrins.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5915
_journal_page_last               5917
_journal_paper_doi               10.1039/c000387e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C64 H52 N2 S3 Se2'
_chemical_formula_sum            'C64 H52 N2 S4.6 Se0.4'
_chemical_formula_weight         1028.18
_chemical_name_common            Rubyrin-sse
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.696(30)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.0818(30)
_cell_length_b                   15.1228(30)
_cell_length_c                   16.1830(32)
_cell_measurement_temperature    293(2)
_cell_volume                     3353.4(14)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SMART'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'BRUKER SHELXTL'
_computing_structure_solution    "'BRUKER SHELXTL"
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31858
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.7092
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1074.4
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.503
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.1251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3594
_refine_ls_wR_factor_ref         0.3887
_reflns_number_gt                4030
_reflns_number_total             6366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000387e.txt
_cod_data_source_block           sse
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C64 H52 N2 S4.60 Se0.40'
_cod_database_code               7113085