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_7048354
_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         'C44 H20 Br8 Cu N4, (C H2 Cl2)2'
_chemical_formula_sum            'C46 H24 Br8 Cl4 Cu N4'
_chemical_formula_weight         1477.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6006(8)
_cell_length_b                   20.6006(8)
_cell_length_c                   10.1020(6)
_cell_measurement_reflns_used    1486
_cell_measurement_temperature    116
_cell_measurement_theta_max      62.2560
_cell_measurement_theta_min      4.2770
_cell_volume                     4287.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_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      116
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.967
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3190
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        63.000
_diffrn_reflns_theta_max         62.896
_diffrn_reflns_theta_min         6.503
_exptl_absorpt_coefficient_mu    12.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_description       block
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1674
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+34.2435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1458
_reflns_number_total             1674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04135k2.cif
_cod_data_source_block           cutppbr8
_cod_original_cell_volume        4287.1(4)
_cod_database_code               7048354
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelxl_version_number           2013-4
_shelx_res_checksum              36810