Characterization and reactivity study of non-heme high-valent iron–hydroxo complexes
Keshari, Kritika; Bera, Moumita; Velasco, Lucía; Munshi, Sandip; Gupta, Geetika; Moonshiram, Dooshaye; Paria, Sayantan; Chemical Science 12 (2021) 4418–4424; doi:10.1039/D0SC07054H

data_1560211
_publ_section_title
;
 Characterization and reactivity study of non-heme high-valent
 iron--hydroxo complexes
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4418
_journal_page_last               4424
_journal_paper_doi               10.1039/D0SC07054H
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C14 H17 Fe N2 O5, 2(C4 H12 N), 2(H2 O)'
_chemical_formula_sum            'C22 H45 Fe N4 O7'
_chemical_formula_weight         533.47
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.992(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.571(4)
_cell_length_b                   11.046(4)
_cell_length_c                   19.406(6)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5527
_cell_measurement_theta_min      2.7848
_cell_volume                     2834.6(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38789
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.535
_diffrn_reflns_theta_min         2.771
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1148
_exptl_transmission_factor_max   0.7466
_exptl_transmission_factor_min   0.4242
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         10231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0872P)^2^+2.5092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7340
_reflns_number_total             10231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc07054h2.cif
_cod_data_source_block           mo_SP031219_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 1560211.cif.
;
_cod_original_cell_volume        2834.6(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560211
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              21618
_shelx_hkl_checksum              31759