Supramolecular Allosteric Cofacial Porphyrin Complexes
Christopher G. Oliveri; Nathan C. Gianneschi; SonBinh T. Nguyen; Chad A. Mirkin; Charlotte L. Stern; Zdzislaw Wawrzak; Maren Pink; Journal of the American Chemical Society 128 (2006) 16286–16296; doi:10.1021/ja0661010

data_4111217
_publ_contact_author_address
;Northwestern University
Department of Chemistry and the 
International Institute for Nanotechnology
2145 Sheridan Road 
Evanston, IL  60208-3113
;
_publ_contact_author_email       coliveri@chem.northwestern.edu
_publ_contact_author_fax         '847-467-4998 '
_publ_contact_author_name        'Christopher Oliveri'
_publ_contact_author_phone       '847-467-4998 '
_publ_section_title
;
 Supramolecular Allosteric Cofacial Porphyrin Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16286
_journal_page_last               16296
_journal_paper_doi               10.1021/ja0661010
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C87 H78 Cl2 Cu N7 P2 S2 Zn'
_chemical_formula_weight         1547.43
_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                89.34(3)
_cell_angle_beta                 89.58(3)
_cell_angle_gamma                73.30(3)
_cell_formula_units_Z            2
_cell_length_a                   13.283(3)
_cell_length_b                   17.340(4)
_cell_length_c                   22.330(5)
_cell_measurement_temperature    153(2)
_cell_volume                     4926(2)
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.5650
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20603
_diffrn_reflns_theta_full        21.13
_diffrn_reflns_theta_max         21.13
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.628
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_F_000             1608
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         10326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                2816
_reflns_number_total             10326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0661010si20060822_031534.cif
_cod_data_source_block           s
_cod_original_cell_volume        4926.0(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4111217