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#$Date: 2024-04-05 01:09:58 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290900 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/81/7248104.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_7248104
loop_
_publ_author_name
'Zaguzin, Alexander S.'
'Zaitsev, Artem V.'
'Korobeynikov, Nikita A.'
'Novikov, Alexander S.'
'Usoltsev, Andrey N.'
'Fedin, Vladimir P.'
'Adonin, Sergey A.'
_publ_section_title
;
 4,5-Diiodo-1-H-imidazole-derived linker ligand and Cu(i) and Co(ii)
 coordination polymers based thereupon
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1607
_journal_page_last               1612
_journal_paper_doi               10.1039/D4CE00072B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C10 H10 Cl2 Co I4 N4, 1.5[C3H7NO]'
_chemical_formula_sum            'C14.5 H20.5 Cl2 Co I4 N5.5 O1.5'
_chemical_formula_weight         933.29
_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     heavy
_audit_creation_date             2023-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-10 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.332(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.379(6)
_cell_length_b                   16.228(7)
_cell_length_c                   14.155(10)
_cell_measurement_reflns_used    6305
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.30
_cell_volume                     2714(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.697
_diffrn_reflns_theta_min         2.296
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1811 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8980.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_description       plate
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0268
_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)+(0.0233P)²+2.5926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2744
_reflns_number_total             3493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00072b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7248102--7248104.cif.'
_cod_original_cell_volume        2715(3)
_cod_original_formula_sum        'C14.50 H20.50 Cl2 Co I4 N5.50 O1.50'
_cod_database_code               7248104
_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_max   0.855
_shelx_estimated_absorpt_t_min   0.443
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(I1A)
3. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 246 electrons were 
found in a volume of 960Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[C3H7NO] per Formula Unit 
which account for 240 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
I2 I 0.86702(2) 0.75759(2) 0.81748(2) 0.04154(8) Uani 1 1 d . . . . .
I1 I 0.66009(9) 0.63948(5) 0.94090(3) 0.0569(2) Uani 0.927(3) 1 d . . P A 1
Co1 Co 0.500000 0.48564(3) 0.750000 0.02421(13) Uani 1 2 d S T P . .
Cl1 Cl 0.45775(7) 0.40991(5) 0.61036(5) 0.03418(18) Uani 1 1 d . . . . .
N1 N 0.6245(2) 0.56129(16) 0.73869(18) 0.0320(6) Uani 1 1 d . . . . .
N2 N 0.7335(2) 0.63110(17) 0.66861(18) 0.0327(6) Uani 1 1 d . . . . .
C3 C 0.6575(3) 0.57012(19) 0.6578(2) 0.0322(7) Uani 1 1 d . . . . .
H3 H 0.630689 0.537394 0.599889 0.039 Uiso 1 1 calc R U . . .
C1 C 0.6842(3) 0.6204(2) 0.8041(2) 0.0377(8) Uani 1 1 d . . . . .
C2 C 0.7520(3) 0.6637(2) 0.7620(2) 0.0352(8) Uani 1 1 d . . . . .
C5 C 0.7266(3) 0.7377(2) 0.5427(2) 0.0401(8) Uani 1 1 d . . . . .
H5A H 0.741198 0.782457 0.592445 0.048 Uiso 1 1 calc R U . . .
H5B H 0.643791 0.729358 0.516963 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7828(3) 0.6587(2) 0.5913(2) 0.0408(9) Uani 1 1 d . . . . .
H4A H 0.772847 0.615106 0.540472 0.049 Uiso 1 1 calc R U . . .
H4B H 0.864932 0.668274 0.620927 0.049 Uiso 1 1 calc R U . . .
I1A I 0.7108(10) 0.6154(5) 0.9529(4) 0.0569(2) Uani 0.073(3) 1 d . . P A 2
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
Cl1 Co1 Cl1 113.88(6) 2_656 . ?
N1 Co1 Cl1 114.78(8) . 2_656 ?
N1 Co1 Cl1 114.78(8) 2_656 . ?
N1 Co1 Cl1 104.23(8) 2_656 2_656 ?
N1 Co1 Cl1 104.23(8) . . ?
N1 Co1 N1 104.89(17) 2_656 . ?
C3 N1 Co1 124.9(2) . . ?
C3 N1 C1 105.1(3) . . ?
C1 N1 Co1 129.6(2) . . ?
C3 N2 C2 107.6(3) . . ?
C3 N2 C4 124.8(3) . . ?
C2 N2 C4 127.5(3) . . ?
N1 C3 N2 111.4(3) . . ?
N1 C3 H3 124.3 . . ?
N2 C3 H3 124.3 . . ?
N1 C1 I1 122.2(2) . . ?
N1 C1 I1A 123.7(3) . . ?
C2 C1 I1 127.8(2) . . ?
C2 C1 N1 109.9(3) . . ?
C2 C1 I1A 122.9(3) . . ?
N2 C2 I2 123.0(2) . . ?
C1 C2 I2 131.0(2) . . ?
C1 C2 N2 105.9(3) . . ?
C5 C5 H5A 109.6 7_666 . ?
C5 C5 H5B 109.6 7_666 . ?
H5A C5 H5B 108.1 . . ?
C4 C5 C5 110.2(4) . 7_666 ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
N2 C4 C5 110.9(3) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
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
I2 C2 2.073(3) . ?
I1 C1 2.068(3) . ?
Co1 Cl1 2.2528(14) . ?
Co1 Cl1 2.2528(14) 2_656 ?
Co1 N1 2.014(3) 2_656 ?
Co1 N1 2.014(3) . ?
N1 C3 1.333(4) . ?
N1 C1 1.385(4) . ?
N2 C3 1.342(4) . ?
N2 C2 1.378(4) . ?
N2 C4 1.473(4) . ?
C3 H3 0.9500 . ?
C1 C2 1.361(4) . ?
C1 I1A 2.034(6) . ?
C5 C5 1.542(6) 7_666 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.521(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
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
I1 C1 C2 I2 5.6(6) . . . . ?
I1 C1 C2 N2 -176.1(3) . . . . ?
Co1 N1 C3 N2 173.3(2) . . . . ?
Co1 N1 C1 I1 3.6(5) . . . . ?
Co1 N1 C1 C2 -173.2(3) . . . . ?
Co1 N1 C1 I1A 27.5(7) . . . . ?
N1 C1 C2 I2 -177.8(3) . . . . ?
N1 C1 C2 N2 0.4(4) . . . . ?
C3 N1 C1 I1 176.6(3) . . . . ?
C3 N1 C1 C2 -0.1(4) . . . . ?
C3 N1 C1 I1A -159.4(5) . . . . ?
C3 N2 C2 I2 177.9(3) . . . . ?
C3 N2 C2 C1 -0.5(4) . . . . ?
C3 N2 C4 C5 101.7(4) . . . . ?
C1 N1 C3 N2 -0.2(4) . . . . ?
C2 N2 C3 N1 0.5(4) . . . . ?
C2 N2 C4 C5 -75.6(4) . . . . ?
C5 C5 C4 N2 -176.1(3) 7_666 . . . ?
C4 N2 C3 N1 -177.3(3) . . . . ?
C4 N2 C2 I2 -4.5(5) . . . . ?
C4 N2 C2 C1 177.1(4) . . . . ?
I1A C1 C2 I2 -18.3(7) . . . . ?
I1A C1 C2 N2 159.9(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.172 479.9 123.3 '3 DMF'
2 0.500 0.000 -0.541 479.9 123.3 '3 DMF'
