#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:37:41 +0300 (Tue, 05 May 2020) $
#$Revision: 251538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126157.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_7126157
loop_
_publ_author_name
'Liu, Yi'
'Guo, Jin-Han'
'Dao, Xiao-Yao'
'Zhang, Xiu-Du'
'Zhao, Yue'
'Sun, Wei-Yin'
_publ_section_title
;
 Coordination polymers with a pyridyl-salen ligand for photocatalytic
 carbon dioxide reduction.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4110
_journal_page_last               4113
_journal_paper_doi               10.1039/d0cc00425a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C29 H27 Cl Fe N5 O3'
_chemical_formula_weight         584.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4819(5)
_cell_length_b                   13.3393(5)
_cell_length_c                   30.1323(13)
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.54
_cell_volume                     5419.0(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  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0451
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0331
_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/[σ²(Fo²)+(0.0546P)²+0.4666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3983
_reflns_number_total             4767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00425a3.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7126156--7126157.cif.'
_cod_database_code               7126157
_shelx_shelxl_version_number     2018/3
_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   0.862
_shelx_estimated_absorpt_t_max   0.903
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.35623(2) 0.75616(2) 0.59664(2) 0.01682(12) Uani 1 1 d . . . . .
C1 C 0.53692(14) 0.62390(15) 0.54601(7) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.47900(14) 0.57839(15) 0.57960(7) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.49260(15) 0.47661(16) 0.58846(7) 0.0208(5) Uani 1 1 d . . . . .
H3 H 0.454472 0.446638 0.610492 0.025 Uiso 1 1 calc R U . . .
C4 C 0.56110(15) 0.41841(15) 0.56552(7) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.61896(15) 0.46443(16) 0.53233(8) 0.0229(5) Uani 1 1 d . . . . .
H5 H 0.665883 0.427301 0.516790 0.027 Uiso 1 1 calc R U . . .
C6 C 0.60584(15) 0.56392(17) 0.52308(8) 0.0223(5) Uani 1 1 d . . . . .
H6 H 0.643882 0.593035 0.500790 0.027 Uiso 1 1 calc R U . . .
C7 C 0.52806(15) 0.72799(16) 0.53339(7) 0.0197(5) Uani 1 1 d . . . . .
H7 H 0.570235 0.751194 0.511228 0.024 Uiso 1 1 calc R U . . .
C8 C 0.57104(16) 0.31006(16) 0.57628(7) 0.0223(5) Uani 1 1 d . . . . .
C9 C 0.65826(17) 0.25681(17) 0.56945(8) 0.0282(6) Uani 1 1 d . . . . .
H9 H 0.713199 0.288127 0.556951 0.034 Uiso 1 1 calc R U . . .
C10 C 0.66266(19) 0.15687(19) 0.58138(9) 0.0381(7) Uani 1 1 d . . . . .
H10 H 0.721858 0.123069 0.576169 0.046 Uiso 1 1 calc R U . . .
C11 C 0.50479(19) 0.15727(19) 0.60607(10) 0.0393(7) Uani 1 1 d . . . . .
H11 H 0.451346 0.124154 0.618949 0.047 Uiso 1 1 calc R U . . .
C12 C 0.49264(18) 0.25632(16) 0.59475(8) 0.0289(6) Uani 1 1 d . . . . .
H12 H 0.431880 0.287577 0.599439 0.035 Uiso 1 1 calc R U . . .
C13 C 0.46846(16) 0.89578(15) 0.53502(7) 0.0224(5) Uani 1 1 d . . . . .
H13A H 0.485334 0.898383 0.503745 0.027 Uiso 1 1 calc R U . . .
H13B H 0.518115 0.933198 0.551404 0.027 Uiso 1 1 calc R U . . .
C14 C 0.36598(15) 0.94203(16) 0.54251(7) 0.0218(5) Uani 1 1 d . . . . .
H14A H 0.370826 1.014583 0.542585 0.026 Uiso 1 1 calc R U . . .
H14B H 0.321357 0.922240 0.518826 0.026 Uiso 1 1 calc R U . . .
C15 C 0.23456(15) 0.93359(16) 0.65295(7) 0.0171(5) Uani 1 1 d . . . . .
C16 C 0.22406(14) 0.83133(15) 0.66590(7) 0.0167(4) Uani 1 1 d . . . . .
C17 C 0.17103(14) 0.80994(15) 0.70470(7) 0.0187(5) Uani 1 1 d . . . . .
H17 H 0.163245 0.743412 0.713250 0.022 Uiso 1 1 calc R U . . .
C18 C 0.12954(15) 0.88502(16) 0.73092(7) 0.0191(5) Uani 1 1 d . . . . .
C19 C 0.14138(15) 0.98522(16) 0.71811(8) 0.0214(5) Uani 1 1 d . . . . .
H19 H 0.114549 1.036295 0.735343 0.026 Uiso 1 1 calc R U . . .
C20 C 0.19272(14) 1.00794(16) 0.68001(7) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.199954 1.074814 0.671912 0.025 Uiso 1 1 calc R U . . .
C21 C 0.27989(15) 0.96509(15) 0.61172(7) 0.0189(5) Uani 1 1 d . . . . .
H21 H 0.273988 1.032186 0.603765 0.023 Uiso 1 1 calc R U . . .
C22 C 0.07381(15) 0.85831(16) 0.77180(8) 0.0211(5) Uani 1 1 d . . . . .
C23 C 0.02447(17) 0.76717(16) 0.77566(8) 0.0257(5) Uani 1 1 d . . . . .
H23 H 0.027125 0.720809 0.752642 0.031 Uiso 1 1 calc R U . . .
C24 C -0.02823(17) 0.74569(16) 0.81355(8) 0.0271(5) Uani 1 1 d . . . . .
H24 H -0.060219 0.684034 0.815218 0.032 Uiso 1 1 calc R U . . .
C25 C 0.01289(16) 0.89502(17) 0.84478(7) 0.0235(5) Uani 1 1 d . . . . .
H25 H 0.010188 0.939273 0.868601 0.028 Uiso 1 1 calc R U . . .
C26 C 0.06734(16) 0.92269(16) 0.80796(7) 0.0235(5) Uani 1 1 d . . . . .
H26 H 0.099624 0.984290 0.807355 0.028 Uiso 1 1 calc R U . . .
C27 C 0.13448(18) 0.4856(2) 0.75255(10) 0.0405(7) Uani 1 1 d . . . . .
H27 H 0.130311 0.432381 0.732724 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1661(2) 0.3606(3) 0.80907(12) 0.0662(10) Uani 1 1 d . . . . .
H28A H 0.108158 0.343798 0.826022 0.099 Uiso 1 1 calc R U . . .
H28B H 0.224084 0.352543 0.827218 0.099 Uiso 1 1 calc R U . . .
H28C H 0.170618 0.317177 0.783751 0.099 Uiso 1 1 calc R U . . .
C29 C 0.1693(3) 0.5428(3) 0.82675(13) 0.0837(13) Uani 1 1 d . . . . .
H29A H 0.196968 0.601201 0.812799 0.126 Uiso 1 1 calc R U . . .
H29B H 0.212378 0.521054 0.850220 0.126 Uiso 1 1 calc R U . . .
H29C H 0.105309 0.558885 0.838759 0.126 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23977(4) 0.70958(4) 0.54036(2) 0.02470(15) Uani 1 1 d . . . . .
N1 N 0.46677(12) 0.79120(13) 0.55022(6) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.32783(12) 0.90677(12) 0.58527(6) 0.0177(4) Uani 1 1 d . . . . .
N3 N 0.58891(16) 0.10521(15) 0.59972(8) 0.0392(6) Uani 1 1 d . . . . .
N4 N -0.03635(13) 0.80799(13) 0.84817(6) 0.0215(4) Uani 1 1 d . . . . .
N5 N 0.15926(17) 0.4636(2) 0.79433(9) 0.0499(6) Uani 1 1 d . . . . .
O1 O 0.41188(10) 0.62719(11) 0.60311(5) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.25993(11) 0.75545(10) 0.64290(5) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.11682(15) 0.56894(15) 0.73794(8) 0.0539(6) 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'
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'
Fe Fe 0.3463 0.8444 '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'
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 O2 101.00(6) . . ?
O1 Fe1 N2 166.85(6) . . ?
O2 Fe1 N2 90.00(6) . . ?
O1 Fe1 N1 89.40(6) . . ?
O2 Fe1 N1 166.84(6) . . ?
N2 Fe1 N1 78.76(7) . . ?
O1 Fe1 N4 87.09(6) . 6_657 ?
O2 Fe1 N4 84.38(6) . 6_657 ?
N2 Fe1 N4 86.83(7) . 6_657 ?
N1 Fe1 N4 88.16(7) . 6_657 ?
O1 Fe1 Cl1 95.59(5) . . ?
O2 Fe1 Cl1 94.03(5) . . ?
N2 Fe1 Cl1 90.77(5) . . ?
N1 Fe1 Cl1 92.95(5) . . ?
N4 Fe1 Cl1 177.11(5) 6_657 . ?
C6 C1 C2 118.14(19) . . ?
C6 C1 C7 118.15(19) . . ?
C2 C1 C7 123.71(19) . . ?
O1 C2 C3 117.83(19) . . ?
O1 C2 C1 123.39(18) . . ?
C3 C2 C1 118.78(19) . . ?
C4 C3 C2 122.4(2) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.51(19) . . ?
C3 C4 C8 119.6(2) . . ?
C5 C4 C8 121.89(19) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 122.5(2) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
N1 C7 C1 125.4(2) . . ?
N1 C7 H7 117.3 . . ?
C1 C7 H7 117.3 . . ?
C9 C8 C12 116.0(2) . . ?
C9 C8 C4 122.7(2) . . ?
C12 C8 C4 121.3(2) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N3 C10 C9 125.2(2) . . ?
N3 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
N3 C11 C12 124.2(2) . . ?
N3 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C8 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C8 C12 H12 119.9 . . ?
N1 C13 C14 108.84(17) . . ?
N1 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 C13 108.50(17) . . ?
N2 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
N2 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C20 C15 C16 118.52(19) . . ?
C20 C15 C21 117.63(19) . . ?
C16 C15 C21 123.70(19) . . ?
O2 C16 C17 118.02(18) . . ?
O2 C16 C15 123.65(19) . . ?
C17 C16 C15 118.32(19) . . ?
C18 C17 C16 122.16(19) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 C22 120.05(19) . . ?
C19 C18 C22 121.00(19) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 122.2(2) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
N2 C21 C15 124.61(19) . . ?
N2 C21 H21 117.7 . . ?
C15 C21 H21 117.7 . . ?
C26 C22 C23 116.4(2) . . ?
C26 C22 C18 122.23(19) . . ?
C23 C22 C18 121.4(2) . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N4 C24 C23 124.1(2) . . ?
N4 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N4 C25 C26 123.8(2) . . ?
N4 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C25 C26 C22 119.9(2) . . ?
C25 C26 H26 120.1 . . ?
C22 C26 H26 120.1 . . ?
O3 C27 N5 126.2(3) . . ?
O3 C27 H27 116.9 . . ?
N5 C27 H27 116.9 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 N1 C13 119.35(18) . . ?
C7 N1 Fe1 125.05(15) . . ?
C13 N1 Fe1 115.53(13) . . ?
C21 N2 C14 121.78(18) . . ?
C21 N2 Fe1 125.15(15) . . ?
C14 N2 Fe1 113.05(13) . . ?
C10 N3 C11 115.0(2) . . ?
C24 N4 C25 115.95(19) . . ?
C24 N4 Fe1 115.24(14) . 6_557 ?
C25 N4 Fe1 128.60(14) . 6_557 ?
C27 N5 C28 120.9(3) . . ?
C27 N5 C29 120.0(3) . . ?
C28 N5 C29 118.7(3) . . ?
C2 O1 Fe1 131.78(13) . . ?
C16 O2 Fe1 129.11(13) . . ?
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 1.8871(14) . ?
Fe1 O2 1.9048(14) . ?
Fe1 N2 2.0736(17) . ?
Fe1 N1 2.0967(17) . ?
Fe1 N4 2.3110(18) 6_657 ?
Fe1 Cl1 2.3933(6) . ?
C1 C6 1.407(3) . ?
C1 C2 1.415(3) . ?
C1 C7 1.445(3) . ?
C2 O1 1.321(2) . ?
C2 C3 1.396(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(3) . ?
C4 C8 1.487(3) . ?
C5 C6 1.368(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.285(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(3) . ?
C8 C12 1.393(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.330(3) . ?
C10 H10 0.9300 . ?
C11 N3 1.343(3) . ?
C11 C12 1.374(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N1 1.469(3) . ?
C13 C14 1.530(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.465(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.402(3) . ?
C15 C16 1.426(3) . ?
C15 C21 1.447(3) . ?
C16 O2 1.319(2) . ?
C16 C17 1.400(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(3) . ?
C18 C22 1.486(3) . ?
C19 C20 1.374(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N2 1.288(3) . ?
C21 H21 0.9300 . ?
C22 C26 1.390(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.375(3) . ?
C23 H23 0.9300 . ?
C24 N4 1.338(3) . ?
C24 H24 0.9300 . ?
C25 N4 1.341(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O3 1.219(3) . ?
C27 N5 1.335(4) . ?
C27 H27 0.9300 . ?
C28 N5 1.447(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N5 1.445(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
