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#$Date: 2020-04-05 13:02:19 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126071.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_7126071
loop_
_publ_author_name
'Chai, Xiaomin'
'Huang, Hai-Hua'
'Liu, Huiping'
'Ke, Zhuofeng'
'Yong, Wen-Wen'
'Zhang, Ming-Tian'
'Cheng, Yuan-Sheng'
'Wei, Xian-Wen'
'Zhang, Liyan'
'Yuan, Guozan'
_publ_section_title
;
 Highly efficient and selective photocatalytic CO₂ to CO
 conversion in aqueous solution.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3851
_journal_page_last               3854
_journal_paper_doi               10.1039/d0cc00879f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C46 H40 Cl2 Fe2 N10 O12'
_chemical_formula_weight         1107.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.741(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.885(8)
_cell_length_b                   13.472(6)
_cell_length_c                   23.262(10)
_cell_measurement_reflns_used    168
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.21
_cell_measurement_theta_min      2.28
_cell_volume                     4891(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_unetI/netI     0.1643
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12602
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.284
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.775
_exptl_crystal_colour            Atrovirens
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       Block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.2025
_refine_ls_R_factor_gt           0.0868
_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/[σ²(Fo²)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1739
_reflns_number_total             4302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00879f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7126070--7126074.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126071
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.39069(8) 0.30101(9) 0.26176(6) 0.0484(5) Uani 1 1 d . U . . .
O1 O 0.500000 0.3070(6) 0.250000 0.0500(19) Uani 1 2 d S TU P . .
N1 N 0.3969(5) 0.3963(5) 0.3335(3) 0.0557(18) Uani 1 1 d . U . . .
C1 C 0.4629(7) 0.4527(7) 0.3579(5) 0.072(3) Uani 1 1 d . U . . .
H1B H 0.511956 0.451357 0.341489 0.086 Uiso 1 1 calc R U . . .
Cl02 Cl 0.4286(2) 0.7881(2) 0.48973(14) 0.0932(11) Uani 1 1 d . U . . .
O2 O 0.1291(4) 0.2340(5) 0.2483(3) 0.080(2) Uani 1 1 d . U . . .
N2 N 0.2674(4) 0.2942(5) 0.2809(3) 0.0499(16) Uani 1 1 d . U . . .
C2 C 0.4631(8) 0.5148(8) 0.4074(5) 0.081(3) Uani 1 1 d . U . . .
H2A H 0.511327 0.552085 0.422806 0.098 Uiso 1 1 calc R U . . .
O3 O 0.3817(11) 0.7568(9) 0.4414(7) 0.277(9) Uani 1 1 d . U . . .
N3 N 0.3284(5) 0.2023(5) 0.1916(3) 0.0483(16) Uani 1 1 d . U . . .
C3 C 0.3928(8) 0.5187(8) 0.4316(5) 0.076(3) Uani 1 1 d . U . . .
H3A H 0.392191 0.558203 0.464290 0.091 Uiso 1 1 calc R U . . .
O4 O 0.3980(7) 0.8750(7) 0.5144(5) 0.159(4) Uani 1 1 d . U . . .
N4 N 0.4065(4) 0.1552(5) 0.3032(3) 0.0508(18) Uani 1 1 d . U . . .
C4 C 0.3195(7) 0.4623(7) 0.4071(4) 0.066(2) Uani 1 1 d . U . . .
O5 O 0.5050(11) 0.8259(15) 0.4746(9) 0.281(8) Uani 1 1 d . U . . .
N5 N 0.3421(4) 0.3985(5) 0.1904(3) 0.0500(17) Uani 1 1 d . U . . .
C5 C 0.3253(7) 0.4027(7) 0.3581(4) 0.057(2) Uani 1 1 d . U . . .
O6 O 0.4625(7) 0.7143(6) 0.5303(4) 0.137(4) Uani 1 1 d . U . . .
C6 C 0.2527(6) 0.3455(7) 0.3303(4) 0.055(2) Uani 1 1 d . U . . .
O7 O 0.000000 0.112(3) 0.250000 0.344(16) Uiso 1 2 d S . P . .
C7 C 0.1790(7) 0.3459(8) 0.3552(5) 0.070(3) Uani 1 1 d . U . . .
H7A H 0.131745 0.308066 0.338517 0.084 Uiso 1 1 calc R U . . .
C8 C 0.1761(8) 0.4029(8) 0.4052(5) 0.079(3) Uani 1 1 d . U . . .
H8A H 0.127331 0.400448 0.421940 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2430(8) 0.4621(9) 0.4299(5) 0.083(3) Uani 1 1 d . U . . .
H9A H 0.238254 0.502187 0.461721 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2057(6) 0.2430(6) 0.2455(4) 0.053(2) Uani 1 1 d . U . . .
C11 C 0.2367(6) 0.1917(7) 0.1941(4) 0.059(2) Uani 1 1 d . U . . .
H11A H 0.223802 0.121492 0.195554 0.071 Uiso 1 1 calc R U . . .
H11B H 0.203553 0.217671 0.157974 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3728(6) 0.1054(6) 0.2010(4) 0.059(2) Uani 1 1 d . U . . .
H12A H 0.425515 0.108306 0.185756 0.070 Uiso 1 1 calc R U . . .
H12B H 0.336759 0.054333 0.179688 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3931(5) 0.0783(6) 0.2652(4) 0.051(2) Uani 1 1 d . U . . .
C14 C 0.4024(6) -0.0179(7) 0.2855(5) 0.064(3) Uani 1 1 d . U . . .
H14A H 0.393257 -0.070324 0.259069 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4250(7) -0.0373(8) 0.3444(5) 0.077(3) Uani 1 1 d . U . . .
H15A H 0.432635 -0.102286 0.357946 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4363(7) 0.0416(8) 0.3832(5) 0.075(3) Uani 1 1 d . U . . .
H16A H 0.449823 0.030785 0.423306 0.090 Uiso 1 1 calc R U . . .
C17 C 0.4269(6) 0.1368(7) 0.3608(4) 0.063(3) Uani 1 1 d . U . . .
H17A H 0.434989 0.190090 0.386689 0.075 Uiso 1 1 calc R U . . .
C18 C 0.3393(6) 0.2479(7) 0.1353(4) 0.054(2) Uani 1 1 d . U . . .
H18A H 0.300793 0.216721 0.103028 0.065 Uiso 1 1 calc R U . . .
H18B H 0.397614 0.238520 0.129351 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3196(6) 0.3561(7) 0.1375(4) 0.052(2) Uani 1 1 d . U . . .
C20 C 0.2874(7) 0.4109(7) 0.0878(4) 0.069(3) Uani 1 1 d . U . . .
H20A H 0.274158 0.379824 0.051533 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2751(8) 0.5121(8) 0.0923(5) 0.083(3) Uani 1 1 d . U . . .
H21A H 0.251817 0.549476 0.059568 0.099 Uiso 1 1 calc R U . . .
C22 C 0.2979(7) 0.5562(7) 0.1464(5) 0.071(3) Uani 1 1 d . U . . .
H22A H 0.292438 0.624394 0.150691 0.086 Uiso 1 1 calc R U . . .
C23 C 0.3289(6) 0.4975(7) 0.1935(4) 0.060(2) Uani 1 1 d . U . . .
H23A H 0.341647 0.527507 0.230133 0.072 Uiso 1 1 calc R U . . .
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'
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'
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'
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
O1 Fe1 N2 176.4(2) . . ?
O1 Fe1 N1 100.9(3) . . ?
N2 Fe1 N1 76.3(3) . . ?
O1 Fe1 N5 94.2(2) . . ?
N2 Fe1 N5 88.6(3) . . ?
N1 Fe1 N5 101.4(3) . . ?
O1 Fe1 N4 94.1(3) . . ?
N2 Fe1 N4 84.3(3) . . ?
N1 Fe1 N4 102.4(3) . . ?
N5 Fe1 N4 152.7(3) . . ?
O1 Fe1 N3 103.1(2) . . ?
N2 Fe1 N3 79.7(3) . . ?
N1 Fe1 N3 155.9(3) . . ?
N5 Fe1 N3 75.4(3) . . ?
N4 Fe1 N3 77.4(3) . . ?
Fe1 O1 Fe1 174.9(5) . 2_655 ?
C1 N1 C5 115.9(9) . . ?
C1 N1 Fe1 127.2(7) . . ?
C5 N1 Fe1 116.9(6) . . ?
N1 C1 C2 124.2(11) . . ?
N1 C1 H1B 117.9 . . ?
C2 C1 H1B 117.9 . . ?
O3 Cl02 O6 115.9(7) . . ?
O3 Cl02 O5 106.4(13) . . ?
O6 Cl02 O5 100.5(9) . . ?
O3 Cl02 O4 115.5(8) . . ?
O6 Cl02 O4 115.2(6) . . ?
O5 Cl02 O4 100.2(10) . . ?
C10 N2 C6 122.8(8) . . ?
C10 N2 Fe1 119.7(6) . . ?
C6 N2 Fe1 117.5(6) . . ?
C3 C2 C1 119.0(11) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C11 N3 C12 110.9(7) . . ?
C11 N3 C18 110.6(7) . . ?
C12 N3 C18 111.3(7) . . ?
C11 N3 Fe1 109.9(5) . . ?
C12 N3 Fe1 106.8(5) . . ?
C18 N3 Fe1 107.1(5) . . ?
C2 C3 C4 119.7(11) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C17 N4 C13 119.4(8) . . ?
C17 N4 Fe1 126.5(6) . . ?
C13 N4 Fe1 114.2(6) . . ?
C5 C4 C9 119.6(10) . . ?
C5 C4 C3 117.2(11) . . ?
C9 C4 C3 123.3(10) . . ?
C19 N5 C23 116.8(8) . . ?
C19 N5 Fe1 116.4(6) . . ?
C23 N5 Fe1 126.8(6) . . ?
N1 C5 C4 123.9(9) . . ?
N1 C5 C6 116.0(9) . . ?
C4 C5 C6 120.0(10) . . ?
N2 C6 C7 128.6(9) . . ?
N2 C6 C5 113.1(8) . . ?
C7 C6 C5 118.3(9) . . ?
C6 C7 C8 120.4(11) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C9 C8 C7 121.7(12) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C4 119.9(11) . . ?
C8 C9 H9A 120.1 . . ?
C4 C9 H9A 120.1 . . ?
O2 C10 N2 128.9(9) . . ?
O2 C10 C11 117.3(9) . . ?
N2 C10 C11 113.8(8) . . ?
N3 C11 C10 116.7(7) . . ?
N3 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
N3 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
N3 C12 C13 111.5(7) . . ?
N3 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 C14 120.2(9) . . ?
N4 C13 C12 116.1(7) . . ?
C14 C13 C12 123.7(8) . . ?
C15 C14 C13 120.8(10) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 118.7(9) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C17 C16 C15 118.5(10) . . ?
C17 C16 H16A 120.8 . . ?
C15 C16 H16A 120.8 . . ?
N4 C17 C16 122.4(10) . . ?
N4 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
N3 C18 C19 108.3(7) . . ?
N3 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
N3 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N5 C19 C20 122.0(8) . . ?
N5 C19 C18 115.2(8) . . ?
C20 C19 C18 122.6(8) . . ?
C21 C20 C19 119.8(10) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 118.5(10) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
C23 C22 C21 118.5(9) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
N5 C23 C22 124.3(9) . . ?
N5 C23 H23A 117.9 . . ?
C22 C23 H23A 117.9 . . ?
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 O1 1.8093(16) . ?
Fe1 N2 2.090(7) . ?
Fe1 N1 2.094(8) . ?
Fe1 N5 2.144(7) . ?
Fe1 N4 2.182(7) . ?
Fe1 N3 2.193(7) . ?
N1 C1 1.333(11) . ?
N1 C5 1.366(11) . ?
C1 C2 1.423(14) . ?
C1 H1B 0.9300 . ?
Cl02 O3 1.297(10) . ?
Cl02 O6 1.407(8) . ?
Cl02 O5 1.418(15) . ?
Cl02 O4 1.429(10) . ?
O2 C10 1.237(10) . ?
N2 C10 1.348(11) . ?
N2 C6 1.396(11) . ?
C2 C3 1.342(15) . ?
C2 H2A 0.9300 . ?
N3 C11 1.476(11) . ?
N3 C12 1.480(10) . ?
N3 C18 1.487(11) . ?
C3 C4 1.419(14) . ?
C3 H3A 0.9300 . ?
N4 C17 1.342(11) . ?
N4 C13 1.352(10) . ?
C4 C5 1.411(13) . ?
C4 C9 1.414(15) . ?
N5 C19 1.345(10) . ?
N5 C23 1.354(11) . ?
C5 C6 1.437(13) . ?
C6 C7 1.400(12) . ?
C7 C8 1.402(14) . ?
C7 H7A 0.9300 . ?
C8 C9 1.368(15) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.538(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.513(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.378(11) . ?
C14 C15 1.375(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.381(13) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.494(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.387(12) . ?
C20 C21 1.384(13) . ?
C20 H20A 0.9300 . ?
C21 C22 1.377(14) . ?
C21 H21A 0.9300 . ?
C22 C23 1.368(13) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
