Hidden Non-Innocence in an Expanded Porphyrin: Electronic Structure of the Siamese-Twin Porphyrin's Dicopper Complex in Different Oxidation States
Lina K. Blusch; Kathryn E. Craigo; Vlad Martin-Diaconescu; Ashley B. McQuarters; Eckhard Bill; Sebastian Dechert; Serena DeBeer; Nicolai Lehnert; Franc Meyer; Journal of the American Chemical Society 135 (2013) 13892–13899; doi:10.1021/ja406176e

data_4120794
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
  Georg-August-Universit\"at G\"ottingen
  Tammannstra\&se 4
  D-37077 G\"ottingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)3933063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)3933012
_publ_section_title
;
 Hidden Non-Innocence in an Expanded Porphyrin: Electronic Structure of
 the Siamese-Twin Porphyrin's Dicopper Complex in Different Oxidation
 States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13892
_journal_page_last               13899
_journal_paper_doi               10.1021/ja406176e
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C98 H92 Cu2 N8 O2 +, 2(C7 H8), 2(B F4 -), 2(C3 H6 O)'
_chemical_formula_sum            'C118 H120 B2 Cu2 F8 N8 O4'
_chemical_formula_weight         2014.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.898(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8185(10)
_cell_length_b                   22.3182(13)
_cell_length_c                   24.6188(12)
_cell_measurement_reflns_used    45112
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      1.42
_cell_volume                     10241.7(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.1311
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45112
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.8159
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0849
_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^)+(0.0605P)^2^+14.7622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                5878
_reflns_number_total             8614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406176e_si_002.cif
_cod_data_source_block           lf4
_cod_original_cell_volume        10241.7(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4120794