#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:33:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045911.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_7045911
loop_
_publ_author_name
'Switlicka, A.'
'Machura, B.'
'Kruszynski, R.'
'Cano, J.'
'Toma, L. M.'
'Lloret, F.'
'Julve, M.'
_publ_section_title
;
 The influence of pseudohalide ligands on the SIM behaviour of
 four-coordinate benzylimidazole-containing cobalt(ii) complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5831
_journal_page_last               5842
_journal_paper_doi               10.1039/c7dt04735e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 H24 Co N6 O2'
_chemical_formula_sum            'C24 H24 Co N6 O2'
_chemical_formula_weight         487.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-09-06 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                106.403(6)
_cell_angle_beta                 90.987(5)
_cell_angle_gamma                112.873(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7712(6)
_cell_length_b                   10.3490(6)
_cell_length_c                   15.0292(11)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.3570
_cell_measurement_theta_min      3.8940
_cell_volume                     1193.31(16)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9882
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.543
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0417
_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)+(0.0495P)²+0.0449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3232
_reflns_number_total             4221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04735e2.cif
_cod_data_source_block           A10
_cod_depositor_comments
'Adding full bibliography for 7045909--7045911.cif.'
_cod_original_cell_volume        1193.30(15)
_cod_database_code               7045911
_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.
;
_shelxl_version_number           2014/6
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
C1 C 0.5790(3) 0.7089(3) 0.71490(18) 0.0525(6) Uani 1 1 d . .
H1 H 0.5348 0.7098 0.6585 0.063 Uiso 1 1 calc R U
C2 C 0.4896(3) 0.6476(3) 0.77491(18) 0.0541(7) Uani 1 1 d . .
H2 H 0.3738 0.5991 0.7681 0.065 Uiso 1 1 calc R U
C3 C 0.7549(3) 0.7448(2) 0.83063(17) 0.0454(6) Uani 1 1 d . .
C4 C 0.9142(3) 0.7931(3) 0.8919(2) 0.0674(8) Uani 1 1 d . .
H4A H 1.0050 0.8118 0.8558 0.101 Uiso 1 1 calc R U
H4B H 0.9084 0.7169 0.9180 0.101 Uiso 1 1 calc R U
H4C H 0.9323 0.8817 0.9417 0.101 Uiso 1 1 calc R U
C5 C 0.5552(3) 0.6297(3) 0.93295(18) 0.0539(6) Uani 1 1 d . .
H5A H 0.6512 0.6297 0.9660 0.065 Uiso 1 1 calc R U
H5B H 0.4676 0.5305 0.9152 0.065 Uiso 1 1 calc R U
C6 C 0.4947(3) 0.7354(3) 0.99760(16) 0.0480(6) Uani 1 1 d . .
C7 C 0.3273(3) 0.7049(3) 0.99223(18) 0.0584(7) Uani 1 1 d . .
H7 H 0.2503 0.6172 0.9501 0.070 Uiso 1 1 calc R U
C8 C 0.2723(4) 0.8036(4) 1.0491(2) 0.0727(8) Uani 1 1 d . .
H8 H 0.1586 0.7815 1.0455 0.087 Uiso 1 1 calc R U
C9 C 0.3847(5) 0.9337(4) 1.1107(2) 0.0771(9) Uani 1 1 d . .
H9 H 0.3475 1.0007 1.1481 0.092 Uiso 1 1 calc R U
C10 C 0.5515(5) 0.9648(3) 1.1172(2) 0.0774(9) Uani 1 1 d . .
H10 H 0.6279 1.0525 1.1596 0.093 Uiso 1 1 calc R U
C11 C 0.6068(4) 0.8662(3) 1.06077(19) 0.0631(7) Uani 1 1 d . .
H11 H 0.7205 0.8880 1.0653 0.076 Uiso 1 1 calc R U
C12 C 0.7814(4) 1.0249(3) 0.5797(2) 0.0637(7) Uani 1 1 d . .
H12 H 0.8002 1.1080 0.6305 0.076 Uiso 1 1 calc R U
C13 C 0.7117(4) 0.9986(3) 0.4942(2) 0.0690(8) Uani 1 1 d . .
H13 H 0.6736 1.0594 0.4743 0.083 Uiso 1 1 calc R U
C14 C 0.7744(3) 0.8152(3) 0.49575(19) 0.0543(6) Uani 1 1 d . .
C15 C 0.7918(5) 0.6728(3) 0.4652(2) 0.0897(11) Uani 1 1 d . .
H15A H 0.8429 0.6603 0.5173 0.135 Uiso 1 1 calc R U
H15B H 0.8603 0.6729 0.4161 0.135 Uiso 1 1 calc R U
H15C H 0.6833 0.5932 0.4424 0.135 Uiso 1 1 calc R U
C16 C 0.6321(4) 0.7927(4) 0.34216(19) 0.0695(8) Uani 1 1 d . .
H16A H 0.6806 0.7239 0.3136 0.083 Uiso 1 1 calc R U
H16B H 0.6616 0.8668 0.3104 0.083 Uiso 1 1 calc R U
C98 C 1.1695(3) 0.7486(3) 0.64297(18) 0.0557(6) Uani 1 1 d . .
C99 C 1.0924(3) 1.2185(3) 0.8252(2) 0.0663(8) Uani 1 1 d . .
N1 N 0.7460(2) 0.7702(2) 0.74963(13) 0.0463(5) Uani 1 1 d . .
N2 N 0.6018(2) 0.6702(2) 0.84857(14) 0.0463(5) Uani 1 1 d . .
N3 N 0.8220(3) 0.9090(2) 0.58160(14) 0.0533(5) Uani 1 1 d . .
N4 N 0.7056(3) 0.8646(2) 0.44015(15) 0.0559(5) Uani 1 1 d . .
N98 N 1.1005(3) 0.8207(3) 0.67008(17) 0.0662(6) Uani 1 1 d . .
N99 N 1.0232(3) 1.0987(3) 0.78270(17) 0.0700(7) Uani 1 1 d . .
O98 O 1.2405(3) 0.6698(3) 0.61355(17) 0.1005(8) Uani 1 1 d . .
O99 O 1.1658(3) 1.3448(3) 0.8718(2) 0.1341(12) Uani 1 1 d . .
Co1 Co 0.93315(4) 0.89889(3) 0.69657(2) 0.04960(14) Uani 1 1 d . .
C17 C 0.5562(3) 0.2900(3) 0.67354(17) 0.0510(6) Uani 1 1 d . .
C18 C 0.6459(3) 0.3372(3) 0.60573(19) 0.0574(7) Uani 1 1 d . .
H18 H 0.5902 0.3168 0.5469 0.069 Uiso 1 1 calc R U
C19 C 0.8169(4) 0.4140(3) 0.6242(2) 0.0652(7) Uani 1 1 d . .
H19 H 0.8761 0.4461 0.5783 0.078 Uiso 1 1 calc R U
C20 C 0.8990(4) 0.4429(3) 0.7097(2) 0.0722(8) Uani 1 1 d . .
H20 H 1.0147 0.4947 0.7221 0.087 Uiso 1 1 calc R U
C21 C 0.8131(4) 0.3964(3) 0.7779(2) 0.0740(8) Uani 1 1 d . .
H21 H 0.8701 0.4160 0.8362 0.089 Uiso 1 1 calc R U
C22 C 0.6426(4) 0.3208(3) 0.75975(19) 0.0629(7) Uani 1 1 d . .
H22 H 0.5843 0.2899 0.8063 0.075 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'
O O 0.0106 0.0060 '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'
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_3
C2 C1 N1 109.4(2) .
C1 C2 N2 106.8(2) .
N1 C3 N2 110.7(2) .
N1 C3 C4 123.8(2) .
N2 C3 C4 125.5(2) .
N2 C5 C6 111.73(19) .
C7 C6 C11 118.8(2) .
C7 C6 C5 120.4(2) .
C11 C6 C5 120.8(2) .
C6 C7 C8 120.4(3) .
C9 C8 C7 120.3(3) .
C10 C9 C8 119.9(3) .
C9 C10 C11 120.0(3) .
C10 C11 C6 120.6(3) .
C13 C12 N3 109.2(2) .
C12 C13 N4 107.4(2) .
N3 C14 N4 110.8(2) .
N3 C14 C15 124.7(2) .
N4 C14 C15 124.4(2) .
N4 C16 C17 114.4(2) 2_666
N98 C98 O98 178.9(3) .
N99 C99 O99 178.7(4) .
C3 N1 C1 106.1(2) .
C3 N1 Co1 127.36(16) .
C1 N1 Co1 125.97(18) .
C3 N2 C2 107.1(2) .
C3 N2 C5 128.2(2) .
C2 N2 C5 124.5(2) .
C14 N3 C12 105.8(2) .
C14 N3 Co1 130.11(17) .
C12 N3 Co1 124.11(18) .
C14 N4 C13 106.8(2) .
C14 N4 C16 128.3(2) .
C13 N4 C16 124.9(2) .
C98 N98 Co1 165.0(2) .
C99 N99 Co1 170.5(3) .
N98 Co1 N99 112.95(10) .
N98 Co1 N1 111.19(9) .
N99 Co1 N1 108.58(9) .
N98 Co1 N3 113.28(9) .
N99 Co1 N3 105.17(9) .
N1 Co1 N3 105.19(8) .
C22 C17 C18 118.2(3) .
C22 C17 C16 118.6(2) 2_666
C18 C17 C16 123.1(2) 2_666
C19 C18 C17 120.7(3) .
C20 C19 C18 119.9(3) .
C19 C20 C21 120.5(3) .
C20 C21 C22 119.6(3) .
C21 C22 C17 121.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.338(4) .
C1 N1 1.373(3) .
C2 N2 1.373(3) .
C3 N1 1.323(3) .
C3 N2 1.341(3) .
C3 C4 1.485(3) .
C5 N2 1.461(3) .
C5 C6 1.514(3) .
C6 C7 1.372(3) .
C6 C11 1.381(3) .
C7 C8 1.382(4) .
C8 C9 1.369(5) .
C9 C10 1.365(4) .
C10 C11 1.380(4) .
C12 C13 1.320(4) .
C12 N3 1.385(3) .
C13 N4 1.375(3) .
C14 N3 1.319(3) .
C14 N4 1.337(3) .
C14 C15 1.483(3) .
C16 N4 1.454(3) .
C16 C17 1.513(4) 2_666
C98 N98 1.130(3) .
C98 O98 1.203(3) .
C99 N99 1.126(3) .
C99 O99 1.194(4) .
N1 Co1 2.012(2) .
N3 Co1 2.017(2) .
N98 Co1 1.931(2) .
N99 Co1 1.939(2) .
C17 C22 1.378(4) .
C17 C18 1.381(4) .
C17 C16 1.513(4) 2_666
C18 C19 1.376(4) .
C19 C20 1.358(4) .
C20 C21 1.368(4) .
C21 C22 1.371(4) .
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
C1 H1 O98 0.93 2.50 3.140(3) 126.3 1_455
C5 H5B O99 0.97 2.53 3.426(4) 153.5 1_445
C7 H7 O99 0.93 2.52 3.342(3) 147.4 1_445
C18 H18 N4 0.93 2.59 2.908(4) 100.2 2_666
