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_4321616
_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            'C72.5 H86 Cu Mn N4 O22.5'
_chemical_formula_weight         1491.93
_chemical_name_common            '[CuMethoxyporphyrin]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                95.221(2)
_cell_angle_beta                 94.625(2)
_cell_angle_gamma                108.9330(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9439(9)
_cell_length_b                   14.1435(11)
_cell_length_c                   14.3367(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2076.0(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11338
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.655170
_exptl_absorpt_correction_type   'Corrected by SADABS'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             783
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0061(17)
_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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1335P)^2^+0.2022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                4564
_reflns_number_total             7063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0010656_3.cif
_cod_data_source_block           6-[CuMethoxyporphyrin]2-[Mn(HOMe)6]2+
_cod_original_formula_sum        'C72.50 H86 Cu Mn N4 O22.50'
_cod_database_code               4321616