μ-Oxo-bis[(octacosafluoro-<i>meso</i>-tetraphenylporphyrinato)iron(iii)] - synthesis, crystal structure, and catalytic activity in oxidation reactions.
Schuh, Tristan; Kataeva, Olga; Knölker, Hans-Joachim; Chemical science 14 (2023) 257–265; doi:10.1039/d2sc06083c

data_1568062
_publ_section_title
;
 &#x3bc;-Oxo-bis[(octacosafluoro-<i>meso</i>-tetraphenylporphyrinato)iron(iii)]
 - synthesis, crystal structure, and catalytic activity in oxidation
 reactions.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              257
_journal_page_last               265
_journal_paper_doi               10.1039/d2sc06083c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '(C88 F56 Fe2 N8 O) , 2(H2 O)'
_chemical_formula_sum            'C88 H4 F56 Fe2 N8 O3'
_chemical_formula_weight         2396.69
_chemical_melting_point_gt       573
_chemical_name_systematic
\m-Oxo-bis[(octacosafluoro-meso-tetraphenylporphyrinato)iron(III)]
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-09-27 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.489(7)
_cell_length_b                   29.489
_cell_length_c                   20.678(5)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.20
_cell_volume                     17982(6)
_computing_cell_refinement       'APEX3 v2018.7-2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            116202
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             9344
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.255
_exptl_transmission_factor_max   0.4915
_exptl_transmission_factor_min   0.4291
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         9318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+17.2882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7053
_reflns_number_total             9318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06083c2.cif
_cod_data_source_block           kno-ts161
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature. The value '> 573 K' was changed to
'573' -- it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568061--1568062.cif.
;
_cod_original_cell_volume        17982(10)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               1568062
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              36752
_shelx_hkl_checksum              26758