#------------------------------------------------------------------------------
#$Date: 2020-09-06 10:27:06 +0200 (dom 06 de sep de 2020) $
#$Revision: 256000 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/67/7126765.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_7126765
loop_
_publ_author_name
'Wang, Liang'
'Wang, Xiaowu'
'Hou, Hongbin'
'Zhu, Guangqian'
'Han, Zhenyu'
'Yang, Weiying'
'Chen, Xiao'
'Wang, Qinggang'
_publ_section_title
;
 An unsymmetrical binuclear iminopyridine-iron complex and its catalytic
 isoprene polymerization.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8846
_journal_page_last               8849
_journal_paper_doi               10.1039/d0cc04122j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C40 H36 Cl4 Fe2 N4'
_chemical_formula_weight         826.23
_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-2018/3
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.840(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.531(2)
_cell_length_b                   13.9550(11)
_cell_length_c                   15.0761(13)
_cell_measurement_reflns_used    1743
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.444
_cell_measurement_theta_min      2.70
_cell_volume                     3801.3(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1269
_diffrn_reflns_av_unetI/netI     0.1707
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8343
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         2.702
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.8549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.0903
_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)+(0.0943P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1495
_reflns_number_total             3300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04122j2.cif
_cod_data_source_block           180815a
_cod_depositor_comments
'Adding full bibliography for 7126764--7126765.cif.'
_cod_original_cell_volume        3801.2(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126765
_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   0.855
_shelx_estimated_absorpt_t_max   0.958
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 0.000000 0.51548(11) 0.250000 0.0329(5) Uani 1 2 d S T P . .
Fe2 Fe 0.000000 0.76444(13) 0.250000 0.0503(6) Uani 1 2 d S T P . .
Cl1 Cl 0.03644(13) 0.64342(16) 0.39136(18) 0.0483(6) Uani 1 1 d . . . . .
Cl2 Cl -0.09913(17) 0.8431(2) 0.2001(3) 0.0839(10) Uani 1 1 d . . . . .
N1 N -0.1081(4) 0.4969(4) 0.1964(5) 0.0349(17) Uani 1 1 d . . . . .
N2 N 0.0158(4) 0.4036(5) 0.3666(5) 0.0406(19) Uani 1 1 d . . . . .
C1 C -0.0422(5) 0.3796(6) 0.3461(8) 0.046(2) Uani 1 1 d . . . . .
H1 H -0.041063 0.332446 0.390804 0.055 Uiso 1 1 calc R U . . .
C2 C -0.1122(4) 0.4245(6) 0.2528(7) 0.040(2) Uani 1 1 d . . . . .
C3 C -0.1780(5) 0.3963(7) 0.2231(8) 0.055(3) Uani 1 1 d . . . . .
H3 H -0.178653 0.346870 0.263911 0.066 Uiso 1 1 calc R U . . .
C4 C -0.2440(5) 0.4400(8) 0.1332(9) 0.059(3) Uani 1 1 d . . . . .
H4 H -0.289042 0.420839 0.111979 0.070 Uiso 1 1 calc R U . . .
C5 C -0.2393(5) 0.5147(7) 0.0755(8) 0.056(3) Uani 1 1 d . . . . .
H5 H -0.281646 0.546727 0.014377 0.067 Uiso 1 1 calc R U . . .
C6 C -0.1711(4) 0.5394(7) 0.1113(7) 0.041(2) Uani 1 1 d . . . . .
H6 H -0.168851 0.589664 0.073168 0.049 Uiso 1 1 calc R U . . .
C7 C 0.0871(5) 0.3533(6) 0.4628(8) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.120874 0.368468 0.447613 0.069 Uiso 1 1 calc R U . . .
C8 C 0.0818(4) 0.2499(6) 0.4557(7) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.0936(5) 0.2003(9) 0.3915(9) 0.071(3) Uani 1 1 d . . . . .
H9 H 0.108893 0.232122 0.355868 0.085 Uiso 1 1 calc R U . . .
C10 C 0.0826(7) 0.1003(9) 0.3789(9) 0.087(5) Uani 1 1 d . . . . .
H10 H 0.089550 0.066967 0.333085 0.104 Uiso 1 1 calc R U . . .
C11 C 0.0616(6) 0.0508(9) 0.4332(11) 0.077(4) Uani 1 1 d . . . . .
H11 H 0.053547 -0.015012 0.422976 0.093 Uiso 1 1 calc R U . . .
C12 C 0.0527(6) 0.1003(9) 0.5030(11) 0.080(4) Uani 1 1 d . . . . .
H12 H 0.041143 0.067731 0.543476 0.096 Uiso 1 1 calc R U . . .
C13 C 0.0613(5) 0.1994(7) 0.5121(8) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.053366 0.232949 0.556569 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1198(5) 0.4028(7) 0.5724(7) 0.062(3) Uani 1 1 d . . . . .
H14A H 0.090475 0.387500 0.595163 0.074 Uiso 1 1 calc R U . . .
H14B H 0.116059 0.471313 0.559067 0.074 Uiso 1 1 calc R U . . .
C15 C 0.2008(5) 0.3782(6) 0.6732(7) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.2605(6) 0.4166(9) 0.6919(9) 0.078(4) Uani 1 1 d . . . . .
H16 H 0.252856 0.458166 0.636966 0.094 Uiso 1 1 calc R U . . .
C17 C 0.3325(6) 0.3966(10) 0.7892(11) 0.085(4) Uani 1 1 d . . . . .
H17 H 0.372113 0.425055 0.799622 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3440(6) 0.3372(9) 0.8663(10) 0.070(4) Uani 1 1 d . . . . .
H18 H 0.392302 0.325112 0.932662 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2874(7) 0.2927(8) 0.8522(8) 0.072(4) Uani 1 1 d . . . . .
H19 H 0.297292 0.249363 0.907429 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2136(5) 0.3121(7) 0.7540(8) 0.061(3) Uani 1 1 d . . . . .
H20 H 0.174442 0.281676 0.743216 0.073 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'
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
N1 Fe1 N1 166.0(3) 2 . ?
N1 Fe1 N2 93.5(2) 2 . ?
N1 Fe1 N2 76.5(2) . . ?
N1 Fe1 N2 76.5(2) 2 2 ?
N1 Fe1 N2 93.5(2) . 2 ?
N2 Fe1 N2 89.4(4) . 2 ?
N1 Fe1 Cl1 94.89(18) 2 2 ?
N1 Fe1 Cl1 95.17(18) . 2 ?
N2 Fe1 Cl1 171.63(19) . 2 ?
N2 Fe1 Cl1 92.09(19) 2 2 ?
N1 Fe1 Cl1 95.17(18) 2 . ?
N1 Fe1 Cl1 94.89(18) . . ?
N2 Fe1 Cl1 92.08(19) . . ?
N2 Fe1 Cl1 171.63(18) 2 . ?
Cl1 Fe1 Cl1 87.64(11) 2 . ?
Cl2 Fe2 Cl2 120.95(18) . 2 ?
Cl2 Fe2 Cl1 110.17(11) . 2 ?
Cl2 Fe2 Cl1 110.31(10) 2 2 ?
Cl2 Fe2 Cl1 110.31(10) . . ?
Cl2 Fe2 Cl1 110.17(11) 2 . ?
Cl1 Fe2 Cl1 90.82(12) 2 . ?
Fe2 Cl1 Fe1 90.77(8) . . ?
C6 N1 C2 117.0(8) . . ?
C6 N1 Fe1 129.4(6) . . ?
C2 N1 Fe1 113.3(5) . . ?
C1 N2 C7 118.8(8) . . ?
C1 N2 Fe1 113.4(6) . . ?
C7 N2 Fe1 127.7(6) . . ?
N2 C1 C2 120.6(8) . . ?
N2 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
N1 C2 C3 121.8(8) . . ?
N1 C2 C1 115.8(8) . . ?
C3 C2 C1 122.4(9) . . ?
C2 C3 C4 121.1(9) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 116.7(9) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C6 C5 C4 118.6(9) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N1 C6 C5 124.8(9) . . ?
N1 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C8 C7 C14 120.5(8) . . ?
C8 C7 N2 113.6(7) . . ?
C14 C7 N2 108.6(7) . . ?
C8 C7 H7 104.1 . . ?
C14 C7 H7 104.1 . . ?
N2 C7 H7 104.1 . . ?
C9 C8 C13 118.8(10) . . ?
C9 C8 C7 121.0(10) . . ?
C13 C8 C7 120.2(9) . . ?
C8 C9 C10 119.9(12) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 121.3(12) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.2(12) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 119.2(12) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 121.6(10) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C7 C14 C15 115.5(8) . . ?
C7 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C7 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 117.6(9) . . ?
C16 C15 C14 125.8(9) . . ?
C20 C15 C14 116.6(9) . . ?
C15 C16 C17 122.9(11) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 119.1(12) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.8(10) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 120.1(11) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 118.3(10) . . ?
C19 C20 H20 120.8 . . ?
C15 C20 H20 120.8 . . ?
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 N1 2.135(7) 2 ?
Fe1 N1 2.135(7) . ?
Fe1 N2 2.197(7) . ?
Fe1 N2 2.197(7) 2 ?
Fe1 Cl1 2.474(2) 2 ?
Fe1 Cl1 2.474(2) . ?
Fe2 Cl2 2.228(3) . ?
Fe2 Cl2 2.228(3) 2 ?
Fe2 Cl1 2.406(2) 2 ?
Fe2 Cl1 2.406(2) . ?
N1 C6 1.326(9) . ?
N1 C2 1.363(10) . ?
N2 C1 1.238(10) . ?
N2 C7 1.514(10) . ?
C1 C2 1.454(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(11) . ?
C3 C4 1.386(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.447(12) . ?
C7 C14 1.474(12) . ?
C7 H7 0.9800 . ?
C8 C9 1.356(13) . ?
C8 C13 1.406(13) . ?
C9 C10 1.410(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(15) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.533(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.353(13) . ?
C15 C20 1.399(13) . ?
C16 C17 1.383(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.306(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C1 C2 -178.6(7) . . . . ?
Fe1 N2 C1 C2 -0.3(11) . . . . ?
C6 N1 C2 C3 0.4(12) . . . . ?
Fe1 N1 C2 C3 -174.1(7) . . . . ?
C6 N1 C2 C1 -179.6(7) . . . . ?
Fe1 N1 C2 C1 5.9(9) . . . . ?
N2 C1 C2 N1 -3.9(13) . . . . ?
N2 C1 C2 C3 176.1(9) . . . . ?
N1 C2 C3 C4 0.4(14) . . . . ?
C1 C2 C3 C4 -179.5(9) . . . . ?
C2 C3 C4 C5 -0.6(15) . . . . ?
C3 C4 C5 C6 -0.1(14) . . . . ?
C2 N1 C6 C5 -1.1(13) . . . . ?
Fe1 N1 C6 C5 172.3(7) . . . . ?
C4 C5 C6 N1 1.0(14) . . . . ?
C1 N2 C7 C8 50.5(12) . . . . ?
Fe1 N2 C7 C8 -127.7(8) . . . . ?
C1 N2 C7 C14 -86.6(11) . . . . ?
Fe1 N2 C7 C14 95.2(9) . . . . ?
C14 C7 C8 C9 -141.8(10) . . . . ?
N2 C7 C8 C9 86.7(11) . . . . ?
C14 C7 C8 C13 40.7(13) . . . . ?
N2 C7 C8 C13 -90.8(11) . . . . ?
C13 C8 C9 C10 2.4(14) . . . . ?
C7 C8 C9 C10 -175.2(9) . . . . ?
C8 C9 C10 C11 -1.6(16) . . . . ?
C9 C10 C11 C12 -1.3(18) . . . . ?
C10 C11 C12 C13 3.3(17) . . . . ?
C11 C12 C13 C8 -2.6(15) . . . . ?
C9 C8 C13 C12 -0.3(14) . . . . ?
C7 C8 C13 C12 177.3(9) . . . . ?
C8 C7 C14 C15 61.2(14) . . . . ?
N2 C7 C14 C15 -165.2(8) . . . . ?
C7 C14 C15 C16 81.6(14) . . . . ?
C7 C14 C15 C20 -100.1(11) . . . . ?
C20 C15 C16 C17 -3.2(17) . . . . ?
C14 C15 C16 C17 175.1(11) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 1.7(19) . . . . ?
C17 C18 C19 C20 -1.9(18) . . . . ?
C18 C19 C20 C15 -0.5(16) . . . . ?
C16 C15 C20 C19 2.8(15) . . . . ?
C14 C15 C20 C19 -175.6(9) . . . . ?
