Facile Synthesis of Stacked, Heteronuclear Porphyrin Arrays with Varied Architectures
Michael Harmjanz; Michael J. Scott; Inorganic Chemistry 39 (2000) 5428–5429; doi:10.1021/ic0010656

data_4321615
_publ_contact_author_address
;
 Department of Chemistry, University of Florida, Gainesville, FL 32611-7200, 
;
_publ_contact_author_email       mjscott@chem.ufl.edu
_publ_contact_author_fax         '(352) 392-3255'
_publ_contact_author_phone       '(352) 846-1165'
_publ_section_title
;
 Facile Synthesis of Stacked, Heteronuclear Porphyrin Arrays with Varied
 Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5428
_journal_page_last               5429
_journal_paper_doi               10.1021/ic0010656
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C76.25 H107 Cu Mn N4 O20.25'
_chemical_formula_weight         1522.14
_chemical_name_common            '[CuMesitylporphyrin]2- [Mn(HOMe)6]2+ '
_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                81.372(6)
_cell_angle_beta                 76.735(5)
_cell_angle_gamma                75.879(5)
_cell_formula_units_Z            2
_cell_length_a                   13.298(4)
_cell_length_b                   14.363(4)
_cell_length_c                   22.526(6)
_cell_measurement_temperature    173(2)
_cell_volume                     4041(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.2244
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18476
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.860016
_exptl_absorpt_correction_type   'Corrected by SADABS'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1617
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0008(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   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         11244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.2144
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2694
_reflns_number_gt                4895
_reflns_number_total             11244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0010656_2.cif
_cod_data_source_block           3-[CuMesitylporphyrin]2-[Mn(HOMe)6]2+
_cod_original_cell_volume        4040.8(19)
_cod_database_code               4321615