Diaqua-β-Octaferrocenyltetraphenylporphyrin: A Multiredox-active and Air-stable 16π Non-Aromat
Rueffer, Tobias; Al-Shewiki, Rasha; Korb, Marcus; Hildebrandt, Alexander; Zahn, Stefan; Naumov, Sergej; Buschbeck, Roy; Lang, Heinrich; Dalton Transactions  (2018) –; doi:10.1039/C8DT04135K

data_7048355
_publ_section_title
;
 Diaqua-\b-Octaferrocenyltetraphenylporphyrin: A Multiredox-active and
 Air-stable 16\p Non-Aromat
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT04135K
_journal_year                    2018
_chemical_formula_moiety         'C124 H92 Fe8 N4, 5(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C129 H106 Cl10 Fe8 N4 O2'
_chemical_formula_weight         2545.47
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-12-07 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.824(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1184(3)
_cell_length_b                   23.6167(6)
_cell_length_c                   15.6626(5)
_cell_measurement_reflns_used    4716
_cell_measurement_temperature    110
_cell_measurement_theta_max      64.8120
_cell_measurement_theta_min      3.9700
_cell_volume                     5585.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'SHELXTL 5.1, XP, Bruker-AXS 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17700
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        64.000
_diffrn_reflns_theta_max         63.994
_diffrn_reflns_theta_min         3.743
_exptl_absorpt_coefficient_mu    10.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       plate
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.454(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         12508
_refine_ls_number_restraints     2232
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2405
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                10254
_reflns_number_total             12508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04135k2.cif
_cod_data_source_block           TPPFc8
_cod_database_code               7048355
_shelxl_version_number           2013-4
_shelx_res_checksum              8737