Porphyrin dyads linked by a rotatable 3,3'-biphenyl scaffold: a new binding motif for small ditopic molecules.
Mulholland, Amy R.; Thordarson, Pall; Mensforth, Emily J.; Langford, Steven J.; Organic & biomolecular chemistry 10 (2012) 6045–6053; doi:10.1039/c2ob25147g

data_7152466
_publ_section_title
;
 Porphyrin dyads linked by a rotatable 3,3'-biphenyl scaffold: a new
 binding motif for small ditopic molecules.
;
_journal_issue                   30
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6045
_journal_page_last               6053
_journal_paper_doi               10.1039/c2ob25147g
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C112 H74 N12 O2 Zn2, 2(C4 H10 O)'
_chemical_formula_sum            'C120 H94 N12 O4 Zn2'
_chemical_formula_weight         1898.81
_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                103.63(3)
_cell_angle_beta                 91.68(3)
_cell_angle_gamma                93.67(3)
_cell_formula_units_Z            4
_cell_length_a                   10.090(2)
_cell_length_b                   30.792(6)
_cell_length_c                   31.472(6)
_cell_measurement_reflns_used    72915
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      1.35
_cell_volume                     9473(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blue Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'ADSC Quantum 210r CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'MX2 beamline @ Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71254
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            166140
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.084
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2411
_refine_ls_number_reflns         45862
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0992
_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^)+(0.1781P)^2^+17.7594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2726
_refine_ls_wR_factor_ref         0.3072
_reflns_number_gt                30942
_reflns_number_total             45862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25147g.txt
_cod_data_source_block           amy_1
_cod_database_code               7152466