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#$Date: 2019-06-15 07:10:02 +0300 (Sat, 15 Jun 2019) $
#$Revision: 215998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/84/2108421.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108421
loop_
_publ_author_name
'Duros, Vasilios'
'Papatriantafyllopoulou, Constantina'
'Kitos, Alexandros A.'
'Tasiopoulos, Anastasios J.'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Influence of ligand positional isomerism on the molecular and
 supramolecular structures of cobalt(II)-phenylimidazole complexes
;
_journal_coeditor_code           AW5026SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205252061900636X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C18 H16 Co I2 N4'
_chemical_formula_sum            'C18 H16 Co I2 N4'
_chemical_formula_weight         601.08
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.448(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5817(4)
_cell_length_b                   18.6250(10)
_cell_length_c                   14.2346(11)
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5594
_cell_measurement_theta_min      2.9369
_cell_volume                     1976.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
PLATON (Spek, 2011); MERCURY (Bruno et al. 2002);
DIAMOND (Brandenburg, 2014); X-SEED (Barbour, 2001)
;
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Agilent Technologies SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4313
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.943
_exptl_absorpt_coefficient_mu    4.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0216
_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)+(0.0312P)²+0.5775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1949
_reflns_number_total             2136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            aw5026sup1.cif
_cod_data_source_block           2
_cod_database_code               2108421
_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_min   0.487
_shelx_estimated_absorpt_t_max   0.767
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
I I 0.64585(2) 0.10658(2) 0.13296(2) 0.01864(8) Uani 1 1 d . . .
Co Co 0.5000 0.18344(2) 0.2500 0.01323(12) Uani 1 2 d S T P
N1 N 0.1429(3) 0.31000(12) 0.06410(16) 0.0180(5) Uani 1 1 d D . .
H1 H 0.114(4) 0.3442(12) 0.0256(18) 0.027 Uiso 1 1 d D U .
N3 N 0.3093(3) 0.23837(11) 0.16429(15) 0.0137(4) Uani 1 1 d . . .
C7 C 0.6293(3) 0.33201(15) 0.14263(18) 0.0168(5) Uani 1 1 d . . .
H7 H 0.6579 0.2834 0.1480 0.020 Uiso 1 1 calc R U .
C6 C 0.4513(3) 0.35340(14) 0.12489(19) 0.0167(5) Uani 1 1 d . . .
C2 C 0.3065(3) 0.30033(13) 0.11763(18) 0.0149(5) Uani 1 1 d . . .
C4 C 0.1401(3) 0.20807(16) 0.13807(19) 0.0180(6) Uani 1 1 d . . .
H4 H 0.1036 0.1645 0.1600 0.022 Uiso 1 1 calc R U .
C11 C 0.4104(4) 0.42593(15) 0.1160(2) 0.0259(6) Uani 1 1 d . . .
H11 H 0.2913 0.4407 0.1039 0.031 Uiso 1 1 calc R U .
C9 C 0.7235(4) 0.45505(15) 0.1442(2) 0.0299(7) Uani 1 1 d . . .
H9 H 0.8145 0.4892 0.1514 0.036 Uiso 1 1 calc R U .
C5 C 0.0375(3) 0.25212(15) 0.0757(2) 0.0206(6) Uani 1 1 d . . .
H5 H -0.0810 0.2447 0.0464 0.025 Uiso 1 1 calc R U .
C8 C 0.7648(4) 0.38288(15) 0.1525(2) 0.0222(6) Uani 1 1 d . . .
H8 H 0.8841 0.3683 0.1647 0.027 Uiso 1 1 calc R U .
C10 C 0.5460(4) 0.47631(16) 0.1250(3) 0.0356(8) Uani 1 1 d . . .
H10 H 0.5176 0.5248 0.1182 0.043 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'
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'
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
N3 Co N3 118.35(11) . 2_655
N3 Co I 103.67(6) . .
N3 Co I 109.25(6) 2_655 .
N3 Co I 109.25(6) . 2_655
N3 Co I 103.67(6) 2_655 2_655
I Co I 112.933(18) . 2_655
C2 N1 C5 109.0(2) . .
C2 N1 H1 125(2) . .
C5 N1 H1 126(2) . .
C2 N3 C4 106.8(2) . .
C2 N3 Co 133.94(16) . .
C4 N3 Co 119.15(17) . .
C6 C7 C8 120.1(3) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C6 C11 119.4(2) . .
C7 C6 C2 120.7(2) . .
C11 C6 C2 119.9(2) . .
N3 C2 N1 109.2(2) . .
N3 C2 C6 127.3(2) . .
N1 C2 C6 123.5(2) . .
C5 C4 N3 108.9(2) . .
C5 C4 H4 125.5 . .
N3 C4 H4 125.5 . .
C10 C11 C6 120.2(2) . .
C10 C11 H11 119.9 . .
C6 C11 H11 119.9 . .
C8 C9 C10 119.6(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C4 C5 N1 106.2(2) . .
C4 C5 H5 126.9 . .
N1 C5 H5 126.9 . .
C9 C8 C7 120.3(3) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C11 C10 C9 120.4(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I Co 2.5915(3) .
Co N3 1.997(2) .
Co N3 1.997(2) 2_655
Co I 2.5916(3) 2_655
N1 C2 1.345(3) .
N1 C5 1.369(4) .
N1 H1 0.843(10) .
N3 C2 1.330(3) .
N3 C4 1.389(3) .
C7 C6 1.386(3) .
C7 C8 1.386(4) .
C7 H7 0.9300 .
C6 C11 1.386(4) .
C6 C2 1.467(3) .
C4 C5 1.348(4) .
C4 H4 0.9300 .
C11 C10 1.380(4) .
C11 H11 0.9300 .
C9 C8 1.381(4) .
C9 C10 1.382(5) .
C9 H9 0.9300 .
C5 H5 0.9300 .
C8 H8 0.9300 .
C10 H10 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 I 0.84(2) 2.86(3) 3.584(2) 144(2) 7

_cod_database_fobs_code 2108421
