Molecular Structure, UV/Vis Spectra, and Cyclic Voltammograms of Mn(II), Co(II), and Zn(II) 5,10,15,20-Tetraphenyl-21-oxaporphyrins
Silvio Stute; Linda Götzke; Dirk Meyer; Mohamed L. Merroun; Peter Rapta; Olga Kataeva; Wilhelm Seichter; Kerstin Gloe; Lothar Dunsch; Karsten Gloe; Inorganic Chemistry 52 (2013) 1515–1524; doi:10.1021/ic302268h

data_4333721
_publ_contact_author_email       karsten.gloe@chemie.tu-dresden.de
_publ_contact_author_name        'Karsten Gloe'
_publ_section_title
;
 Molecular Structure, UV/Vis Spectra, and Cyclic Voltammograms of Mn(II),
 Co(II), and Zn(II) 5,10,15,20-Tetraphenyl-21-oxaporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1515
_journal_page_last               1524
_journal_paper_doi               10.1021/ic302268h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C44 H28 Cl Co N3 O'
_chemical_formula_weight         709.07
_chemical_name_systematic        CoClOTPP
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.61(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.162(1)
_cell_length_b                   15.936(1)
_cell_length_c                   20.933(1)
_cell_measurement_reflns_used    365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.27
_cell_measurement_theta_min      3.42
_cell_volume                     3389.7(4)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX(Farrugia 1999),enCIFer(Allen et al.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \f
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66665
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2.10'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0514P)^2^+2.1403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                6230
_reflns_number_total             8156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302268h_si_001_4.cif
_cod_data_source_block           CoClOtpp
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333721