Photoinduced O<sub>2</sub>-Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex.
Wegeberg, Christina; Fernández-Alvarez, Víctor M; de Aguirre, Adiran; Frandsen, Cathrine; Browne, Wesley R.; Maseras, Feliu; McKenzie, Christine J.; Journal of the American Chemical Society 140 (2018) 14150–14160; doi:10.1021/jacs.8b07455

data_4132932
_publ_section_title
;
 Photoinduced O<sub>2</sub>-Dependent Stepwise Oxidative Deglycination of
 a Nonheme Iron(III) Complex.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14150
_journal_page_last               14160
_journal_paper_doi               10.1021/jacs.8b07455
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C22 H24 Fe N6, 2(Cl O4)'
_chemical_formula_sum            'C22 H24 Cl2 Fe N6 O8'
_chemical_formula_weight         627.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 92.629(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4682(14)
_cell_length_b                   12.3313(10)
_cell_length_c                   12.8238(10)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.29
_cell_volume                     2601.4(4)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics
'Mercury 3.11 (Macrae at al., 2008) and POV-RAY (Cason, 2004)'
_computing_publication_material  'publCIF (Westrip, S. P., 2010)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f scans'
_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  0.0789
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57759
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.069
_diffrn_reflns_theta_min         3.529
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     409
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+6.5836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3471
_reflns_number_total             5042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07455_si_001.cif
_cod_data_source_block           cm1173
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_radiation_source' was replaced with
'_diffrn_radiation_source'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132932
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.936
_shelxl_version_number           2014/6
_shelx_res_checksum              57984
_shelx_hkl_checksum              99996