#------------------------------------------------------------------------------
#$Date: 2021-10-14 02:13:13 +0300 (Thu, 14 Oct 2021) $
#$Revision: 269926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708553.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_7708553
loop_
_publ_author_name
'Jiménez, Juan-Ramón'
'Xu, Buqin'
'El Said, Hasnaa'
'Li, Yanling'
'von Bardeleben, Jurgen'
'Chamoreau, Lise-Marie'
'Lescouezec, Rodrigue'
'Shova, Sergiu'
'Visinescu, Diana'
'Alexandru, Maria-Gabriela'
'Cano, Joan'
'Julve, Miguel'
_publ_section_title
;
 Field-induced Single Ion Magnet behaviour in discrete and one-dimensional
 complexes containing the bis(1-methylimidazol-2-yl)ketone]-containing
 cobalt(II) building units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02441H
_journal_year                    2021
_chemical_formula_moiety         'C20 H20 Co N10 O2 Se2'
_chemical_formula_sum            'C20 H20 Co N10 O2 Se2'
_chemical_formula_weight         649.31
_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             2021-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-02 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.092(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7139(3)
_cell_length_b                   14.5798(5)
_cell_length_c                   22.4322(7)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    200
_cell_measurement_theta_max      68
_cell_measurement_theta_min      4
_cell_volume                     2491.19(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMONd (Brandeburg)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KappaAPEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7437
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.116
_diffrn_reflns_theta_min         3.991
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    9.080
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+2.4177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2090
_reflns_number_total             2245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02441h2.cif
_cod_data_source_block           jr_cobik_secn_0m
_cod_database_code               7708553
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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
Se1 Se 0.29763(4) 0.94571(2) 0.89671(2) 0.03890(11) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.72952(3) 0.750000 0.02592(14) Uani 1 2 d S T P . .
O1 O 0.4256(3) 0.62820(13) 0.54574(7) 0.0437(4) Uani 1 1 d . . . . .
N1 N 0.6098(3) 0.62434(13) 0.70252(8) 0.0294(4) Uani 1 1 d . . . . .
N2 N 0.2909(3) 0.72779(13) 0.67627(9) 0.0320(4) Uani 1 1 d . . . . .
N3 N 0.3745(3) 0.82917(15) 0.79711(10) 0.0392(5) Uani 1 1 d . . . . .
N4 N 0.6825(3) 0.53555(14) 0.63048(9) 0.0346(5) Uani 1 1 d . . . . .
N5 N 0.1282(3) 0.70629(14) 0.58725(9) 0.0376(5) Uani 1 1 d . . . . .
C1 C 0.7441(3) 0.56834(19) 0.72627(12) 0.0403(6) Uani 1 1 d . . . . .
H1 H 0.797590 0.568131 0.766447 0.048 Uiso 1 1 calc R . . . .
C2 C 0.7881(3) 0.5130(2) 0.68268(12) 0.0438(7) Uani 1 1 d . . . . .
H2 H 0.874545 0.467968 0.687555 0.053 Uiso 1 1 calc R . . . .
C3 C 0.5729(3) 0.60307(15) 0.64398(10) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.4303(3) 0.64072(15) 0.59984(10) 0.0296(5) Uani 1 1 d . . . . .
C5 C 0.2870(3) 0.69098(15) 0.62192(10) 0.0293(5) Uani 1 1 d . . . . .
C6 C 0.0308(4) 0.7537(2) 0.62142(15) 0.0514(7) Uani 1 1 d . . . . .
H6 H -0.084432 0.773075 0.609840 0.062 Uiso 1 1 calc R . . . .
C7 C 0.1314(4) 0.7678(2) 0.67568(14) 0.0471(7) Uani 1 1 d . . . . .
H7 H 0.096907 0.799950 0.707651 0.057 Uiso 1 1 calc R . . . .
C8 C 0.6824(4) 0.4874(2) 0.57291(13) 0.0490(7) Uani 1 1 d . . . . .
H8A H 0.773330 0.441763 0.577717 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.703193 0.530572 0.542521 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.570691 0.458318 0.560900 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.0600(4) 0.67139(19) 0.52644(12) 0.0472(7) Uani 1 1 d . . . . .
H9A H 0.124222 0.698661 0.497653 0.071 Uiso 1 1 calc GR . . . .
H9B H -0.062057 0.686811 0.516231 0.071 Uiso 1 1 calc GR . . . .
H9C H 0.073454 0.605955 0.525817 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.3425(3) 0.87436(16) 0.83588(10) 0.0292(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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 Co1 N1 87.26(11) 2_656 . ?
N1 Co1 N2 93.91(8) 2_656 . ?
N1 Co1 N2 85.10(7) . . ?
N1 Co1 N2 85.10(7) 2_656 2_656 ?
N1 Co1 N2 93.91(8) . 2_656 ?
N2 Co1 N2 178.64(11) . 2_656 ?
N3 Co1 N1 89.72(8) . 2_656 ?
N3 Co1 N1 176.10(8) . . ?
N3 Co1 N1 176.10(8) 2_656 2_656 ?
N3 Co1 N1 89.72(8) 2_656 . ?
N3 Co1 N2 92.64(8) . . ?
N3 Co1 N2 88.29(8) . 2_656 ?
N3 Co1 N2 92.64(8) 2_656 2_656 ?
N3 Co1 N2 88.29(8) 2_656 . ?
N3 Co1 N3 93.40(12) . 2_656 ?
C1 N1 Co1 125.31(16) . . ?
C3 N1 Co1 128.48(15) . . ?
C3 N1 C1 106.1(2) . . ?
C5 N2 Co1 128.71(16) . . ?
C5 N2 C7 106.0(2) . . ?
C7 N2 Co1 125.31(18) . . ?
C10 N3 Co1 160.2(2) . . ?
C2 N4 C3 107.0(2) . . ?
C2 N4 C8 124.0(2) . . ?
C3 N4 C8 128.8(2) . . ?
C5 N5 C9 129.0(2) . . ?
C6 N5 C5 106.9(2) . . ?
C6 N5 C9 123.7(2) . . ?
N1 C1 H1 125.1 . . ?
C2 C1 N1 109.7(2) . . ?
C2 C1 H1 125.1 . . ?
N4 C2 H2 126.4 . . ?
C1 C2 N4 107.1(2) . . ?
C1 C2 H2 126.4 . . ?
N1 C3 N4 110.05(19) . . ?
N1 C3 C4 126.7(2) . . ?
N4 C3 C4 123.1(2) . . ?
O1 C4 C3 121.1(2) . . ?
O1 C4 C5 120.1(2) . . ?
C3 C4 C5 118.8(2) . . ?
N2 C5 N5 110.3(2) . . ?
N2 C5 C4 126.8(2) . . ?
N5 C5 C4 122.9(2) . . ?
N5 C6 H6 126.3 . . ?
N5 C6 C7 107.4(3) . . ?
C7 C6 H6 126.3 . . ?
N2 C7 H7 125.3 . . ?
C6 C7 N2 109.4(3) . . ?
C6 C7 H7 125.3 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 Se1 178.7(2) . . ?
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
Se1 C10 1.793(2) . ?
Co1 N1 2.119(2) 2_656 ?
Co1 N1 2.1187(19) . ?
Co1 N2 2.1200(19) 2_656 ?
Co1 N2 2.1199(19) . ?
Co1 N3 2.118(2) 2_656 ?
Co1 N3 2.118(2) . ?
O1 C4 1.222(3) . ?
N1 C1 1.360(3) . ?
N1 C3 1.336(3) . ?
N2 C5 1.328(3) . ?
N2 C7 1.360(3) . ?
N3 C10 1.149(3) . ?
N4 C2 1.357(3) . ?
N4 C3 1.363(3) . ?
N4 C8 1.470(3) . ?
N5 C5 1.362(3) . ?
N5 C6 1.346(4) . ?
N5 C9 1.473(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.352(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.466(3) . ?
C4 C5 1.475(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.352(4) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
