#------------------------------------------------------------------------------
#$Date: 2023-12-06 20:46:10 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570518.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_1570518
loop_
_publ_author_name
'Kosuge, Ryota'
'Kawasaki, Takeshi'
'Kitase, Kosuke'
'Kosone, Takashi'
_publ_section_title
;
 The Synthesis and Crystal Structures of New One- and Two-Dimensional
 Fe(II) Coordination Polymers Using Imidazole Derivatives
;
_journal_issue                   12
_journal_name_full               Crystals
_journal_page_first              1658
_journal_paper_doi               10.3390/cryst13121658
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C44 H40 Fe N12 Ni'
_chemical_formula_weight         851.44
_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-2017/1
_cell_angle_alpha                98.322(2)
_cell_angle_beta                 93.508(2)
_cell_angle_gamma                115.150(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4355(12)
_cell_length_b                   9.9756(12)
_cell_length_c                   12.5092(16)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      23.6259
_cell_measurement_theta_min      2.4073
_cell_volume                     1044.6(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      275(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5136
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.019
_diffrn_reflns_theta_max         24.019
_diffrn_reflns_theta_min         1.661
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.5613
_exptl_absorpt_correction_T_min  0.5136
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_description       pillar
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0428
_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)+(0.1000P)²+1.0093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2672
_reflns_number_total             3253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compound2.cif
_cod_data_source_block           test01_K_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1570518
_shelx_shelxl_version_number     2017/1
_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
C1 C 1.0092(5) 0.8167(4) 0.9633(3) 0.0373(9) Uani 1 1 d . . . . .
C2 C 1.1939(6) 1.0763(5) 1.0900(4) 0.0541(12) Uani 1 1 d . . . . .
C3 C 0.6461(5) 0.4393(5) 0.9216(3) 0.0438(10) Uani 1 1 d . . . . .
H3 H 0.671359 0.541540 0.935391 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5001(5) 0.3274(5) 0.8891(4) 0.0543(12) Uani 1 1 d . . . . .
H4 H 0.407330 0.337506 0.876058 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3908(5) 0.0429(5) 0.8359(4) 0.0586(12) Uani 1 1 d . . . . .
H5A H 0.304204 0.021340 0.878862 0.070 Uiso 1 1 calc R U . . .
H5B H 0.432845 -0.029393 0.842290 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3292(5) 0.0253(5) 0.7175(4) 0.0465(10) Uani 1 1 d . . . . .
C7 C 0.4285(5) 0.0964(6) 0.6453(4) 0.0586(12) Uani 1 1 d . . . . .
H7 H 0.534961 0.158189 0.669851 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3711(6) 0.0766(6) 0.5382(4) 0.0630(13) Uani 1 1 d . . . . .
H8 H 0.438394 0.125815 0.490554 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2150(6) -0.0156(6) 0.5008(4) 0.0657(14) Uani 1 1 d . . . . .
H9 H 0.176608 -0.029700 0.427747 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1163(6) -0.0864(6) 0.5704(5) 0.0694(15) Uani 1 1 d . . . . .
H10 H 0.010223 -0.148615 0.544912 0.083 Uiso 1 1 calc R U . . .
C11 C 0.1725(5) -0.0666(5) 0.6790(4) 0.0568(12) Uani 1 1 d . . . . .
H11 H 0.104169 -0.115694 0.726136 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6675(4) 0.2331(4) 0.9042(3) 0.0395(9) Uani 1 1 d . . . . .
H12 H 0.709061 0.163512 0.902713 0.047 Uiso 1 1 calc R U . . .
C13 C 1.0481(5) 0.2906(4) 0.7929(3) 0.0384(9) Uani 1 1 d . . . . .
H13 H 0.970306 0.200379 0.805195 0.046 Uiso 1 1 calc R U . . .
C14 C 1.1452(5) 0.3031(5) 0.7157(3) 0.0420(9) Uani 1 1 d . . . . .
H14 H 1.146281 0.224838 0.665922 0.050 Uiso 1 1 calc R U . . .
C15 C 1.3657(5) 0.5220(6) 0.6595(3) 0.0555(12) Uani 1 1 d . . . . .
H15A H 1.434899 0.472669 0.658780 0.067 Uiso 1 1 calc R U . . .
H15B H 1.428346 0.627561 0.692023 0.067 Uiso 1 1 calc R U . . .
C16 C 1.2982(5) 0.5094(5) 0.5439(3) 0.0430(10) Uani 1 1 d . . . . .
C17 C 1.2958(5) 0.3995(5) 0.4609(3) 0.0482(10) Uani 1 1 d . . . . .
H17 H 1.337074 0.333652 0.476337 0.058 Uiso 1 1 calc R U . . .
C18 C 1.2324(5) 0.3874(6) 0.3551(4) 0.0598(13) Uani 1 1 d . . . . .
H18 H 1.231583 0.313715 0.299969 0.072 Uiso 1 1 calc R U . . .
C19 C 1.1712(6) 0.4827(7) 0.3314(4) 0.0655(14) Uani 1 1 d . . . . .
H19 H 1.128948 0.474618 0.260332 0.079 Uiso 1 1 calc R U . . .
C20 C 1.1723(7) 0.5897(7) 0.4125(5) 0.0728(15) Uani 1 1 d . . . . .
H20 H 1.129432 0.654105 0.396585 0.087 Uiso 1 1 calc R U . . .
C21 C 1.2354(6) 0.6041(6) 0.5172(4) 0.0614(13) Uani 1 1 d . . . . .
H21 H 1.236111 0.679047 0.571177 0.074 Uiso 1 1 calc R U . . .
C22 C 1.1971(5) 0.5241(4) 0.8064(3) 0.0426(10) Uani 1 1 d . . . . .
H22 H 1.243551 0.628348 0.828909 0.051 Uiso 1 1 calc R U . . .
Fe1 Fe 1.000000 0.500000 1.000000 0.0251(2) Uani 1 2 d S . P . .
N1 N 1.0135(4) 0.7024(3) 0.9494(3) 0.0382(8) Uani 1 1 d . . . . .
N2 N 1.3121(6) 1.1201(5) 1.1438(4) 0.0864(16) Uani 1 1 d . . . . .
N3 N 0.7530(4) 0.3799(3) 0.9313(3) 0.0358(7) Uani 1 1 d . . . . .
N4 N 0.5145(4) 0.1954(4) 0.8790(3) 0.0478(9) Uani 1 1 d . . . . .
N5 N 1.0816(4) 0.4309(3) 0.8503(2) 0.0354(7) Uani 1 1 d . . . . .
N6 N 1.2408(4) 0.4531(4) 0.7256(2) 0.0398(8) Uani 1 1 d . . . . .
Ni1 Ni 1.000000 1.000000 1.000000 0.0361(2) Uani 1 2 d S . P . .
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'
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'
Ni Ni 0.3393 1.1124 '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 C1 Ni1 174.4(3) . . ?
N2 C2 Ni1 178.6(4) . . ?
C4 C3 N3 109.8(4) . . ?
C4 C3 H3 125.1 . . ?
N3 C3 H3 125.1 . . ?
C3 C4 N4 106.5(4) . . ?
C3 C4 H4 126.8 . . ?
N4 C4 H4 126.8 . . ?
N4 C5 C6 111.6(4) . . ?
N4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C11 C6 C7 118.6(4) . . ?
C11 C6 C5 119.9(4) . . ?
C7 C6 C5 121.5(4) . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.2(5) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N3 C12 N4 112.3(3) . . ?
N3 C12 H12 123.8 . . ?
N4 C12 H12 123.8 . . ?
C14 C13 N5 109.8(3) . . ?
C14 C13 H13 125.1 . . ?
N5 C13 H13 125.1 . . ?
C13 C14 N6 106.3(3) . . ?
C13 C14 H14 126.9 . . ?
N6 C14 H14 126.9 . . ?
N6 C15 C16 111.5(3) . . ?
N6 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N6 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C21 C16 C17 117.8(4) . . ?
C21 C16 C15 121.7(4) . . ?
C17 C16 C15 120.6(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
N5 C22 N6 112.6(3) . . ?
N5 C22 H22 123.7 . . ?
N6 C22 H22 123.7 . . ?
N1 Fe1 N1 180.0 . 2_767 ?
N1 Fe1 N3 89.39(12) . 2_767 ?
N1 Fe1 N3 90.61(12) 2_767 2_767 ?
N1 Fe1 N3 90.61(12) . . ?
N1 Fe1 N3 89.39(12) 2_767 . ?
N3 Fe1 N3 180.0 2_767 . ?
N1 Fe1 N5 87.55(12) . 2_767 ?
N1 Fe1 N5 92.45(12) 2_767 2_767 ?
N3 Fe1 N5 93.45(12) 2_767 2_767 ?
N3 Fe1 N5 86.55(12) . 2_767 ?
N1 Fe1 N5 92.45(12) . . ?
N1 Fe1 N5 87.55(12) 2_767 . ?
N3 Fe1 N5 86.55(12) 2_767 . ?
N3 Fe1 N5 93.45(12) . . ?
N5 Fe1 N5 180.00(15) 2_767 . ?
C1 N1 Fe1 153.3(3) . . ?
C12 N3 C3 104.7(3) . . ?
C12 N3 Fe1 127.5(3) . . ?
C3 N3 Fe1 127.1(3) . . ?
C12 N4 C4 106.7(3) . . ?
C12 N4 C5 125.7(4) . . ?
C4 N4 C5 127.2(4) . . ?
C22 N5 C13 104.7(3) . . ?
C22 N5 Fe1 123.6(3) . . ?
C13 N5 Fe1 131.0(3) . . ?
C22 N6 C14 106.6(3) . . ?
C22 N6 C15 127.1(4) . . ?
C14 N6 C15 126.3(3) . . ?
C1 Ni1 C1 180.0 2_777 . ?
C1 Ni1 C2 89.39(17) 2_777 2_777 ?
C1 Ni1 C2 90.61(17) . 2_777 ?
C1 Ni1 C2 90.61(17) 2_777 . ?
C1 Ni1 C2 89.39(17) . . ?
C2 Ni1 C2 180.0(3) 2_777 . ?
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
C1 N1 1.146(5) . ?
C1 Ni1 1.860(4) . ?
C2 N2 1.139(6) . ?
C2 Ni1 1.874(5) . ?
C3 C4 1.343(6) . ?
C3 N3 1.377(5) . ?
C3 H3 0.9300 . ?
C4 N4 1.369(6) . ?
C4 H4 0.9300 . ?
C5 N4 1.464(5) . ?
C5 C6 1.514(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.375(6) . ?
C6 C7 1.386(6) . ?
C7 C8 1.368(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N3 1.315(5) . ?
C12 N4 1.331(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.354(6) . ?
C13 N5 1.371(5) . ?
C13 H13 0.9300 . ?
C14 N6 1.361(5) . ?
C14 H14 0.9300 . ?
C15 N6 1.464(5) . ?
C15 C16 1.510(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.378(6) . ?
C16 C17 1.388(6) . ?
C17 C18 1.385(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.358(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N5 1.309(5) . ?
C22 N6 1.336(5) . ?
C22 H22 0.9300 . ?
Fe1 N1 2.158(3) . ?
Fe1 N1 2.158(3) 2_767 ?
Fe1 N3 2.165(3) 2_767 ?
Fe1 N3 2.165(3) . ?
Fe1 N5 2.197(3) 2_767 ?
Fe1 N5 2.197(3) . ?
