#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:57:50 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061979.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_7061979
loop_
_publ_author_name
'Zhang, Xiamei'
'He, Chengying'
'Yang, Xiaohan'
'Zhang, Qian'
'Li, Yahong'
'Yao, Jinlei'
_publ_section_title
;
 FeII, CoII and NiII complexes based on
 1-chloro-3-(pyridin-2-yl)imidazo[1,5-a]pyridine: synthesis, structures,
 single-molecule magnetic and electrocatalytic properties
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21780
_journal_page_last               21787
_journal_paper_doi               10.1039/D2NJ03328C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C24 H16 Cl6 Fe2 N6'
_chemical_formula_sum            'C24 H16 Cl6 Fe2 N6'
_chemical_formula_weight         712.83
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-12 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.645(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7152(18)
_cell_length_b                   20.968(4)
_cell_length_c                   14.998(3)
_cell_measurement_reflns_used    7376
_cell_measurement_temperature    147.06
_cell_measurement_theta_max      27.410
_cell_measurement_theta_min      2.374
_cell_volume                     2727.4(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      147.06
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.374
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1686 before and 0.1052 after correction. The Ratio of minimum to maximum transmission is 0.7287. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0395
_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)+(0.0595P)²+3.6392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2009
_reflns_number_total             2410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03328c2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7061979--7061981.cif.'
_cod_original_cell_volume        2727.6(9)
_cod_database_code               7061979
_shelx_shelxl_version_number     2014/7
_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_max   0.730
_shelx_estimated_absorpt_t_min   0.553
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C9(H9), C3(H3), C6(H6), C5(H5), C10(H10), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.5000 0.71750(3) 0.7500 0.0303(2) Uani 1 2 d S T P . .
Fe2 Fe 0.5000 0.87763(3) 0.7500 0.0395(2) Uani 1 2 d S T P . .
Cl2 Cl 0.63724(10) 0.80120(4) 0.84651(6) 0.0391(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15706(11) 0.60175(5) 0.70012(7) 0.0501(3) Uani 1 1 d . . . . .
Cl3 Cl 0.67170(12) 0.92803(5) 0.67198(6) 0.0518(3) Uani 1 1 d . . . . .
N1 N 0.4273(3) 0.64454(13) 0.65284(17) 0.0326(6) Uani 1 1 d . . . . .
N3 N 0.4467(3) 0.59945(13) 0.52061(17) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.6851(3) 0.71377(13) 0.65860(17) 0.0315(6) Uani 1 1 d . . . . .
C2 C 0.3051(4) 0.58005(16) 0.5484(2) 0.0346(8) Uani 1 1 d . . . . .
C7 C 0.5182(4) 0.63821(16) 0.5861(2) 0.0320(7) Uani 1 1 d . . . . .
C8 C 0.6669(4) 0.67062(16) 0.5913(2) 0.0306(7) Uani 1 1 d . . . . .
C12 C 0.8158(4) 0.74833(17) 0.6680(2) 0.0379(8) Uani 1 1 d . . . . .
H12 H 0.8277 0.7793 0.7144 0.045 Uiso 1 1 calc R . . . .
C1 C 0.3008(4) 0.60924(16) 0.6309(2) 0.0351(8) Uani 1 1 d . . . . .
C11 C 0.9324(4) 0.74098(18) 0.6139(2) 0.0424(9) Uani 1 1 d . . . . .
H11 H 1.0222 0.7668 0.6218 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7833(4) 0.65961(19) 0.5362(2) 0.0406(8) Uani 1 1 d . . . . .
H9 H 0.7711 0.6278 0.4910 0.049 Uiso 1 1 calc R . . . .
C3 C 0.2062(4) 0.54063(19) 0.4931(3) 0.0472(9) Uani 1 1 d . . . . .
H3 H 0.1106 0.5273 0.5122 0.057 Uiso 1 1 calc R . . . .
C6 C 0.4879(4) 0.58002(18) 0.4369(2) 0.0439(9) Uani 1 1 d . . . . .
H6 H 0.5825 0.5935 0.4165 0.053 Uiso 1 1 calc R . . . .
C5 C 0.3908(5) 0.54176(19) 0.3858(2) 0.0504(10) Uani 1 1 d . . . . .
H5 H 0.4198 0.5277 0.3296 0.060 Uiso 1 1 calc R . . . .
C10 C 0.9164(4) 0.69517(19) 0.5477(2) 0.0454(9) Uani 1 1 d . . . . .
H10 H 0.9967 0.6882 0.5103 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2474(5) 0.5218(2) 0.4127(3) 0.0528(10) Uani 1 1 d . . . . .
H4 H 0.1809 0.4954 0.3747 0.063 Uiso 1 1 calc R . . . .
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'
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
Cl2 Fe1 Cl2 90.96(5) . 2_656 ?
N1 Fe1 Cl2 167.59(7) 2_656 2_656 ?
N1 Fe1 Cl2 167.59(7) . . ?
N1 Fe1 Cl2 90.84(8) . 2_656 ?
N1 Fe1 Cl2 90.84(8) 2_656 . ?
N1 Fe1 N1 90.04(15) . 2_656 ?
N1 Fe1 N2 75.03(10) 2_656 2_656 ?
N1 Fe1 N2 102.04(10) . 2_656 ?
N1 Fe1 N2 75.03(10) . . ?
N1 Fe1 N2 102.04(10) 2_656 . ?
N2 Fe1 Cl2 90.15(7) . 2_656 ?
N2 Fe1 Cl2 92.68(8) . . ?
N2 Fe1 Cl2 92.68(7) 2_656 2_656 ?
N2 Fe1 Cl2 90.15(7) 2_656 . ?
N2 Fe1 N2 175.96(15) . 2_656 ?
Cl2 Fe2 Cl2 96.16(5) 2_656 . ?
Cl3 Fe2 Cl2 108.04(4) . . ?
Cl3 Fe2 Cl2 108.50(3) 2_656 . ?
Cl3 Fe2 Cl2 108.50(3) . 2_656 ?
Cl3 Fe2 Cl2 108.05(4) 2_656 2_656 ?
Cl3 Fe2 Cl3 124.02(6) . 2_656 ?
Fe2 Cl2 Fe1 86.44(4) . . ?
C7 N1 Fe1 114.6(2) . . ?
C1 N1 Fe1 137.2(2) . . ?
C1 N1 C7 107.1(3) . . ?
C7 N3 C2 108.0(3) . . ?
C7 N3 C6 132.4(3) . . ?
C6 N3 C2 119.6(3) . . ?
C8 N2 Fe1 116.4(2) . . ?
C12 N2 Fe1 125.1(2) . . ?
C12 N2 C8 118.4(3) . . ?
N3 C2 C3 120.1(3) . . ?
C1 C2 N3 103.9(3) . . ?
C1 C2 C3 136.0(3) . . ?
N1 C7 N3 109.4(3) . . ?
N1 C7 C8 120.0(3) . . ?
N3 C7 C8 130.6(3) . . ?
N2 C8 C7 113.0(3) . . ?
N2 C8 C9 121.0(3) . . ?
C9 C8 C7 126.0(3) . . ?
N2 C12 H12 118.4 . . ?
N2 C12 C11 123.1(3) . . ?
C11 C12 H12 118.4 . . ?
N1 C1 Cl1 122.3(3) . . ?
N1 C1 C2 111.7(3) . . ?
C2 C1 Cl1 126.0(3) . . ?
C12 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
N3 C6 H6 120.6 . . ?
C5 C6 N3 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C6 C5 H5 118.8 . . ?
C6 C5 C4 122.4(3) . . ?
C4 C5 H5 118.8 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
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 Cl2 2.5032(10) 2_656 ?
Fe1 Cl2 2.5032(10) . ?
Fe1 N1 2.164(3) 2_656 ?
Fe1 N1 2.164(3) . ?
Fe1 N2 2.219(3) 2_656 ?
Fe1 N2 2.219(3) . ?
Fe2 Cl2 2.3987(10) . ?
Fe2 Cl2 2.3986(10) 2_656 ?
Fe2 Cl3 2.2516(10) . ?
Fe2 Cl3 2.2517(10) 2_656 ?
Cl1 C1 1.711(3) . ?
N1 C7 1.343(4) . ?
N1 C1 1.342(4) . ?
N3 C2 1.402(4) . ?
N3 C7 1.376(4) . ?
N3 C6 1.399(4) . ?
N2 C8 1.353(4) . ?
N2 C12 1.345(4) . ?
C2 C1 1.384(5) . ?
C2 C3 1.405(5) . ?
C7 C8 1.459(4) . ?
C8 C9 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.371(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.350(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.349(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.414(6) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
