Inverted Sapphyrin: A New Family of Doubly N-Confused Expanded Porphyrins
Jonathan L. Sessler; Dong-Gyu Cho; Marcin Stępień; Vincent Lynch; Jacek Waluk; Zin Seok Yoon; Dongho Kim; Journal of the American Chemical Society 128 (2006) 12640–12641; doi:10.1021/ja064675z

data_4110952
_publ_section_title
;
 Inverted Sapphyrin: A New Family of Doubly N-Confused Expanded Porphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12640
_journal_page_last               12641
_journal_paper_doi               10.1021/ja064675z
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C51.5 H60 Cl N5 O5 S2'
_chemical_formula_weight         928.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.647(3)
_cell_angle_beta                 76.458(3)
_cell_angle_gamma                89.571(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6570(7)
_cell_length_b                   15.466(1)
_cell_length_c                   15.860(1)
_cell_measurement_reflns_used    7570
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2452.4(3)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.1342
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14293
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prisms
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8440
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                4147
_reflns_number_total             8440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064675zsi20060711_030623.cif
_cod_data_source_block           dg1
_cod_original_formula_sum        'C51.50 H60 Cl N5 O5 S2'
_cod_database_code               4110952