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#$Date: 2024-04-05 01:52:58 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570992.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570992
loop_
_publ_author_name
'Santra, Aakash'
'Das, Avijit'
'Kaur, Simarjeet'
'Jain, Priya'
'Ingole, Pravin P.'
'Paria, Sayantan'
_publ_section_title
;
 Catalytic reduction of oxygen to water by non-heme iron complexes:
 exploring the effect of the secondary coordination sphere proton
 exchanging site.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4095
_journal_page_last               4105
_journal_paper_doi               10.1039/d3sc06753j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C3.33 H3.89 Cl0.22 Fe0.11 N O1.11'
_chemical_formula_weight         89.82
_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   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-12-14 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                102.0800(10)
_cell_angle_beta                 90.3000(10)
_cell_angle_gamma                96.5610(10)
_cell_formula_units_Z            18
_cell_length_a                   8.1243(3)
_cell_length_b                   13.3350(4)
_cell_length_c                   17.7851(5)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.52
_cell_volume                     1870.95(10)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74918
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         2.151
_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       Block
_exptl_crystal_F_000             836
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0816P)²+5.3403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6330
_reflns_number_total             6602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06753j2.cif
_cod_data_source_block           SP091023AKZ_NOCH3_FeII_0m_a
_cod_depositor_comments
'Adding full bibliography for 1570991--1570993.cif.'
_cod_database_code               1570992
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49605(5) 0.39397(3) 0.74575(2) 0.01413(15) Uani 1 1 d . . . . .
Cl1 Cl 1.16186(11) 0.26478(6) 1.01023(5) 0.0289(2) Uani 1 1 d . . . . .
Cl2 Cl 0.73204(11) 0.33762(8) 0.43181(5) 0.0371(2) Uani 1 1 d . . . . .
O1 O 0.7449(3) 0.24624(18) 0.68962(14) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.4051(3) 0.16619(18) 0.73839(15) 0.0284(5) Uani 1 1 d . . . . .
O3 O 1.0122(5) 0.2870(4) 0.97810(19) 0.0723(13) Uani 1 1 d . . . . .
O4 O 1.2092(5) 0.1701(3) 0.97088(19) 0.0616(10) Uani 1 1 d . . . . .
O5 O 1.1408(7) 0.2617(4) 1.0872(2) 0.106(2) Uani 1 1 d . . . . .
O6 O 1.2842(7) 0.3427(4) 1.0065(6) 0.158(3) Uani 1 1 d . . . . .
O7 O 0.6864(3) 0.3874(3) 0.50637(16) 0.0496(8) Uani 1 1 d . . . . .
O8 O 0.8844(3) 0.2962(2) 0.43424(18) 0.0420(7) Uani 1 1 d . . . . .
O9 O 0.6044(4) 0.2512(3) 0.40389(19) 0.0546(9) Uani 1 1 d . . . . .
O10 O 0.7354(4) 0.4039(2) 0.37875(16) 0.0426(7) Uani 1 1 d . . . . .
N1 N 0.4051(3) 0.62991(19) 0.79287(14) 0.0160(5) Uani 1 1 d . . . . .
N2 N 0.6072(3) 0.5254(2) 0.73342(14) 0.0155(5) Uani 1 1 d . . . . .
N3 N 0.6975(3) 0.3468(2) 0.70049(15) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.3017(3) 0.45348(19) 0.78747(14) 0.0145(5) Uani 1 1 d . . . . .
N5 N 0.3641(3) 0.2680(2) 0.75848(15) 0.0190(5) Uani 1 1 d . . . . .
N6 N 0.4013(3) 0.3742(2) 0.64274(15) 0.0186(5) Uani 1 1 d . . . . .
N7 N 0.5869(3) 0.4118(2) 0.84909(15) 0.0172(5) Uani 1 1 d . . . . .
N8 N 0.1062(6) 0.1385(4) 0.5807(3) 0.0673(13) Uani 1 1 d . . . . .
N9 N -0.1789(6) -0.0381(3) 0.7528(4) 0.0691(13) Uani 1 1 d . . . . .
C1 C 0.3748(4) 0.7358(2) 0.82449(19) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.4376(4) 0.7809(3) 0.8978(2) 0.0285(8) Uani 1 1 d . . . . .
H2 H 0.501030 0.743915 0.925293 0.034 Uiso 1 1 calc R U . . .
C014 C 0.6777(5) 0.1846(3) 0.6168(2) 0.0360(9) Uani 1 1 d . . . . .
H01A H 0.705117 0.113797 0.611237 0.054 Uiso 1 1 calc R U . . .
H01B H 0.725428 0.214297 0.574687 0.054 Uiso 1 1 calc R U . . .
H01C H 0.556963 0.184004 0.615189 0.054 Uiso 1 1 calc R U . . .
C015 C 0.5092(5) 0.1473(3) 0.7983(3) 0.0365(9) Uani 1 1 d . . . . .
H01D H 0.537352 0.076353 0.784665 0.055 Uiso 1 1 calc R U . . .
H01E H 0.450193 0.156968 0.846733 0.055 Uiso 1 1 calc R U . . .
H01F H 0.610991 0.195719 0.804345 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4071(5) 0.8802(3) 0.9306(3) 0.0408(10) Uani 1 1 d . . . . .
H3 H 0.448915 0.911473 0.981035 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3165(6) 0.9340(3) 0.8907(3) 0.0448(11) Uani 1 1 d . . . . .
H4 H 0.295893 1.002257 0.913558 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2556(5) 0.8889(3) 0.8172(3) 0.0411(10) Uani 1 1 d . . . . .
H5 H 0.193670 0.926654 0.789767 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2841(4) 0.7885(3) 0.7830(2) 0.0283(7) Uani 1 1 d . . . . .
H6 H 0.242243 0.757183 0.732555 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2798(4) 0.5541(2) 0.80470(16) 0.0145(6) Uani 1 1 d . . . . .
C8 C 0.1304(4) 0.5855(2) 0.83670(17) 0.0172(6) Uani 1 1 d . . . . .
H8 H 0.116025 0.656686 0.849407 0.021 Uiso 1 1 calc R U . . .
C9 C 0.0062(4) 0.5127(2) 0.84934(17) 0.0188(6) Uani 1 1 d . . . . .
H9 H -0.094802 0.533529 0.870443 0.023 Uiso 1 1 calc R U . . .
C10 C 0.0280(4) 0.4082(2) 0.83123(17) 0.0180(6) Uani 1 1 d . . . . .
H10 H -0.056787 0.356891 0.839741 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1758(4) 0.3820(2) 0.80076(16) 0.0154(6) Uani 1 1 d . . . . .
C12 C 0.2139(4) 0.2747(2) 0.78063(17) 0.0175(6) Uani 1 1 d . . . . .
C13 C 0.0875(4) 0.1869(2) 0.78666(19) 0.0221(7) Uani 1 1 d . . . . .
H13A H -0.007958 0.186253 0.752586 0.033 Uiso 1 1 calc R U . . .
H13B H 0.051515 0.194846 0.839864 0.033 Uiso 1 1 calc R U . . .
H13C H 0.135842 0.121864 0.771488 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5533(4) 0.6184(2) 0.75352(16) 0.0162(6) Uani 1 1 d . . . . .
C15 C 0.6447(4) 0.7066(3) 0.73655(19) 0.0215(7) Uani 1 1 d . . . . .
H15 H 0.605555 0.772153 0.751208 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7911(4) 0.6974(3) 0.69862(19) 0.0228(7) Uani 1 1 d . . . . .
H16 H 0.853149 0.756701 0.686810 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8480(4) 0.6014(3) 0.67760(18) 0.0212(7) Uani 1 1 d . . . . .
H17 H 0.948944 0.593680 0.651463 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7537(4) 0.5181(2) 0.69583(17) 0.0175(6) Uani 1 1 d . . . . .
C19 C 0.8039(4) 0.4137(3) 0.67824(17) 0.0188(6) Uani 1 1 d . . . . .
C20 C 0.9623(4) 0.3926(3) 0.63961(19) 0.0242(7) Uani 1 1 d . . . . .
H20A H 1.053929 0.439933 0.667868 0.036 Uiso 1 1 calc R U . . .
H20B H 0.955681 0.402950 0.586767 0.036 Uiso 1 1 calc R U . . .
H20C H 0.981577 0.321205 0.638789 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3509(4) 0.3653(3) 0.58175(19) 0.0249(7) Uani 1 1 d . . . . .
C22 C 0.2858(5) 0.3532(4) 0.5037(2) 0.0435(11) Uani 1 1 d . . . . .
H22A H 0.280880 0.421398 0.491967 0.065 Uiso 1 1 calc R U . . .
H22B H 0.174222 0.315353 0.498980 0.065 Uiso 1 1 calc R U . . .
H22C H 0.358398 0.314633 0.467560 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6304(4) 0.4169(3) 0.91108(19) 0.0201(7) Uani 1 1 d . . . . .
C24 C 0.6889(5) 0.4225(3) 0.9898(2) 0.0307(8) Uani 1 1 d . . . . .
H24A H 0.594065 0.409272 1.021608 0.046 Uiso 1 1 calc R U . . .
H24B H 0.746764 0.491486 1.010587 0.046 Uiso 1 1 calc R U . . .
H24C H 0.764994 0.370641 0.989952 0.046 Uiso 1 1 calc R U . . .
C25 C -0.1460(7) -0.0056(5) 0.9020(4) 0.0675(15) Uani 1 1 d . . . . .
H25A H -0.200607 0.054615 0.925550 0.101 Uiso 1 1 calc R U . . .
H25B H -0.027685 0.007264 0.916312 0.101 Uiso 1 1 calc R U . . .
H25C H -0.196040 -0.066340 0.920154 0.101 Uiso 1 1 calc R U . . .
C26 C -0.1662(6) -0.0239(3) 0.8197(4) 0.0501(12) Uani 1 1 d . . . . .
C27 C 0.164(2) -0.0436(7) 0.6002(6) 0.199(8) Uani 1 1 d . . . . .
H27A H 0.116134 -0.097875 0.557284 0.298 Uiso 1 1 calc R U . . .
H27B H 0.113586 -0.054607 0.648212 0.298 Uiso 1 1 calc R U . . .
H27C H 0.283991 -0.045949 0.604002 0.298 Uiso 1 1 calc R U . . .
C28 C 0.1317(10) 0.0596(5) 0.5868(4) 0.0786(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N2 93.13(11) . . ?
N4 Fe1 N7 89.50(10) . . ?
N2 Fe1 N7 92.50(10) . . ?
N4 Fe1 N6 89.96(10) . . ?
N2 Fe1 N6 88.56(11) . . ?
N7 Fe1 N6 178.83(10) . . ?
N4 Fe1 N3 174.36(11) . . ?
N2 Fe1 N3 81.42(11) . . ?
N7 Fe1 N3 92.18(11) . . ?
N6 Fe1 N3 88.46(11) . . ?
N4 Fe1 N5 81.55(11) . . ?
N2 Fe1 N5 174.34(10) . . ?
N7 Fe1 N5 89.39(11) . . ?
N6 Fe1 N5 89.51(11) . . ?
N3 Fe1 N5 103.85(11) . . ?
O6 Cl1 O5 108.0(5) . . ?
O6 Cl1 O4 109.7(4) . . ?
O5 Cl1 O4 109.2(2) . . ?
O6 Cl1 O3 108.6(3) . . ?
O5 Cl1 O3 109.7(3) . . ?
O4 Cl1 O3 111.7(2) . . ?
O8 Cl2 O10 111.28(18) . . ?
O8 Cl2 O7 111.73(18) . . ?
O10 Cl2 O7 111.9(2) . . ?
O8 Cl2 O9 107.3(2) . . ?
O10 Cl2 O9 107.1(2) . . ?
O7 Cl2 O9 107.2(2) . . ?
N3 O1 C014 110.0(2) . . ?
N5 O2 C015 109.3(3) . . ?
C7 N1 C14 129.3(3) . . ?
C7 N1 C1 115.1(2) . . ?
C14 N1 C1 115.6(2) . . ?
C14 N2 C18 118.5(3) . . ?
C14 N2 Fe1 127.7(2) . . ?
C18 N2 Fe1 113.7(2) . . ?
C19 N3 O1 114.8(2) . . ?
C19 N3 Fe1 117.8(2) . . ?
O1 N3 Fe1 127.33(19) . . ?
C7 N4 C11 118.9(3) . . ?
C7 N4 Fe1 127.3(2) . . ?
C11 N4 Fe1 113.8(2) . . ?
C12 N5 O2 114.2(2) . . ?
C12 N5 Fe1 117.6(2) . . ?
O2 N5 Fe1 127.79(19) . . ?
C21 N6 Fe1 177.3(3) . . ?
C23 N7 Fe1 174.6(3) . . ?
C6 C1 C2 121.5(3) . . ?
C6 C1 N1 120.9(3) . . ?
C2 C1 N1 117.6(3) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 120.0(4) . . ?
C4 C5 C6 120.6(4) . . ?
C1 C6 C5 118.2(4) . . ?
N4 C7 N1 121.0(3) . . ?
N4 C7 C8 120.4(3) . . ?
N1 C7 C8 118.6(3) . . ?
C9 C8 C7 119.8(3) . . ?
C8 C9 C10 120.0(3) . . ?
C11 C10 C9 117.9(3) . . ?
C10 C11 N4 123.1(3) . . ?
C10 C11 C12 122.7(3) . . ?
N4 C11 C12 114.2(3) . . ?
N5 C12 C11 112.5(3) . . ?
N5 C12 C13 126.2(3) . . ?
C11 C12 C13 121.3(3) . . ?
N2 C14 N1 120.5(3) . . ?
N2 C14 C15 120.9(3) . . ?
N1 C14 C15 118.6(3) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C17 119.9(3) . . ?
C18 C17 C16 117.9(3) . . ?
N2 C18 C17 123.2(3) . . ?
N2 C18 C19 114.2(3) . . ?
C17 C18 C19 122.6(3) . . ?
N3 C19 C18 112.5(3) . . ?
N3 C19 C20 126.3(3) . . ?
C18 C19 C20 121.2(3) . . ?
N6 C21 C22 179.6(4) . . ?
N7 C23 C24 178.9(3) . . ?
N9 C26 C25 178.5(6) . . ?
N8 C28 C27 176.5(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 1.930(2) . ?
Fe1 N2 1.933(3) . ?
Fe1 N7 1.934(3) . ?
Fe1 N6 1.938(3) . ?
Fe1 N3 1.939(3) . ?
Fe1 N5 1.943(3) . ?
Cl1 O6 1.366(5) . ?
Cl1 O5 1.388(4) . ?
Cl1 O4 1.406(3) . ?
Cl1 O3 1.428(3) . ?
Cl2 O8 1.416(3) . ?
Cl2 O10 1.420(3) . ?
Cl2 O7 1.425(3) . ?
Cl2 O9 1.460(3) . ?
O1 N3 1.411(3) . ?
O1 C014 1.447(5) . ?
O2 N5 1.408(3) . ?
O2 C015 1.437(5) . ?
N1 C7 1.399(4) . ?
N1 C14 1.403(4) . ?
N1 C1 1.456(4) . ?
N2 C14 1.341(4) . ?
N2 C18 1.372(4) . ?
N3 C19 1.294(4) . ?
N4 C7 1.345(4) . ?
N4 C11 1.373(4) . ?
N5 C12 1.291(4) . ?
N6 C21 1.135(4) . ?
N7 C23 1.142(4) . ?
N8 C28 1.122(8) . ?
N9 C26 1.167(7) . ?
C1 C6 1.382(5) . ?
C1 C2 1.385(5) . ?
C2 C3 1.382(5) . ?
C3 C4 1.375(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.396(5) . ?
C7 C8 1.413(4) . ?
C8 C9 1.371(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.372(4) . ?
C11 C12 1.469(4) . ?
C12 C13 1.488(4) . ?
C14 C15 1.405(4) . ?
C15 C16 1.375(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.373(5) . ?
C18 C19 1.467(4) . ?
C19 C20 1.489(4) . ?
C21 C22 1.453(5) . ?
C23 C24 1.460(5) . ?
C25 C26 1.437(9) . ?
C27 C28 1.497(10) . ?
