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_4111218
_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            'C181 H166 Cl4 N12 O8 P4 Rh2 Zn2'
_chemical_formula_weight         3239.50
_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                83.044(2)
_cell_angle_beta                 73.368(2)
_cell_angle_gamma                74.250(2)
_cell_formula_units_Z            1
_cell_length_a                   13.9395(13)
_cell_length_b                   17.1623(17)
_cell_length_c                   20.894(2)
_cell_measurement_reflns_used    6999
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     4604.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.1982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42335
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             1678
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         21291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1924
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                8045
_reflns_number_total             21291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0661010si20060822_031548.cif
_cod_data_source_block           s44rm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4111218