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_1568061
_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         'C28 H24 N2 O2, C1 H4 O1'
_chemical_formula_sum            'C29 H28 N2 O3'
_chemical_formula_weight         452.53
_chemical_melting_point_gt       573
_chemical_name_common            'Sorazolon E2'
_chemical_name_systematic
1,1',2,2'-Tetramethyl-9H,9'H-[4,4'-bicarbazole]-3,3'-diol
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-27 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.0170(10)
_cell_angle_beta                 94.5960(10)
_cell_angle_gamma                107.7110(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7151(3)
_cell_length_b                   9.8582(3)
_cell_length_c                   14.9790(4)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.64
_cell_volume                     1135.83(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.638
_diffrn_source                   'microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.8621
_exptl_transmission_factor_min   0.6255
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.4450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4896
_reflns_number_total             5640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06083c2.cif
_cod_data_source_block           Kno-TS585
_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_database_code               1568061
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              12443
_shelx_hkl_checksum              8246