#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:33:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045910.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_7045910
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         'C22 H24 Co N10'
_chemical_formula_sum            'C22 H24 Co N10'
_chemical_formula_weight         487.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                90
_cell_angle_beta                 107.081(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8520(8)
_cell_length_b                   6.7781(7)
_cell_length_c                   16.9837(14)
_cell_measurement_reflns_used    1595
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.6740
_cell_measurement_theta_min      4.8050
_cell_volume                     1194.15(19)
_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 0.975
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5642
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.591
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60284
_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    1.356
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0418
_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)+(0.0553P)²+0.1758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1652
_reflns_number_total             2104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04735e2.cif
_cod_data_source_block           a19
_cod_depositor_comments
'Adding full bibliography for 7045909--7045911.cif.'
_cod_database_code               7045910
_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+1/2'
'-x, -y, -z'
'x, -y, 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
Co1 Co 0.5000 0.26718(8) 0.2500 0.0478(2) Uani 1 2 d S T P
N1 N 0.42581(18) 0.0933(3) 0.32064(12) 0.0466(5) Uani 1 1 d . . .
N2 N 0.32625(18) 0.0064(3) 0.41046(12) 0.0461(5) Uani 1 1 d . . .
C1 C 0.4711(2) -0.0874(4) 0.35347(17) 0.0558(7) Uani 1 1 d . . .
H1 H 0.5340 -0.1608 0.3395 0.067 Uiso 1 1 calc R U .
C2 C 0.4110(2) -0.1419(5) 0.40861(18) 0.0575(7) Uani 1 1 d . . .
H2 H 0.4243 -0.2575 0.4395 0.069 Uiso 1 1 calc R U .
C3 C 0.3368(2) 0.1458(4) 0.35646(15) 0.0452(6) Uani 1 1 d . . .
C4 C 0.2602(3) 0.3301(5) 0.3397(2) 0.0685(8) Uani 1 1 d . . .
H4A H 0.2914 0.4132 0.3039 0.103 Uiso 1 1 calc R U .
H4B H 0.2681 0.3979 0.3905 0.103 Uiso 1 1 calc R U .
H4C H 0.1712 0.2987 0.3136 0.103 Uiso 1 1 calc R U .
C5 C 0.2391(3) 0.0108(5) 0.46242(16) 0.0565(7) Uani 1 1 d . . .
H5A H 0.2398 0.1423 0.4851 0.068 Uiso 1 1 calc R U .
H5B H 0.2710 -0.0798 0.5081 0.068 Uiso 1 1 calc R U .
C6 C 0.1019(3) -0.0443(5) 0.41613(17) 0.0557(7) Uani 1 1 d . . .
C7 C 0.0698(3) -0.2309(6) 0.3909(3) 0.1018(15) Uani 1 1 d . . .
H7 H 0.1337 -0.3270 0.4016 0.122 Uiso 1 1 calc R U .
C8 C -0.0561(4) -0.2832(8) 0.3492(4) 0.129(2) Uani 1 1 d . . .
H8 H -0.0746 -0.4137 0.3333 0.155 Uiso 1 1 calc R U .
C9 C -0.1486(4) -0.1544(10) 0.3320(3) 0.1113(15) Uani 1 1 d . . .
H9 H -0.2318 -0.1921 0.3025 0.134 Uiso 1 1 calc R U .
C10 C -0.1239(3) 0.0370(8) 0.3572(3) 0.0994(14) Uani 1 1 d . . .
H10 H -0.1903 0.1291 0.3461 0.119 Uiso 1 1 calc R U .
C11 C 0.0039(3) 0.0938(6) 0.4005(2) 0.0805(10) Uani 1 1 d . . .
H11 H 0.0217 0.2234 0.4182 0.097 Uiso 1 1 calc R U .
N97 N 0.3382(4) 0.5019(6) 0.03871(18) 0.1072(12) Uani 1 1 d . . .
N98 N 0.3543(2) 0.4616(3) 0.10686(16) 0.0562(6) Uani 1 1 d . . .
N99 N 0.3692(3) 0.4316(5) 0.17536(18) 0.0795(9) 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 0.0033 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'
Co Co 0.3494 0.9721 '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
N99 Co1 N99 110.3(2) . 2_655
N99 Co1 N1 112.34(10) . .
N99 Co1 N1 106.83(10) 2_655 .
N99 Co1 N1 106.83(10) . 2_655
N99 Co1 N1 112.34(10) 2_655 2_655
N1 Co1 N1 108.25(13) . 2_655
C3 N1 C1 105.9(2) . .
C3 N1 Co1 125.94(18) . .
C1 N1 Co1 127.30(17) . .
C3 N2 C2 107.9(2) . .
C3 N2 C5 126.4(2) . .
C2 N2 C5 125.7(2) . .
C2 C1 N1 109.9(2) . .
C2 C1 H1 125.1 . .
N1 C1 H1 125.1 . .
C1 C2 N2 106.4(3) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 110.0(2) . .
N1 C3 C4 125.4(2) . .
N2 C3 C4 124.6(2) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 C6 113.0(2) . .
N2 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
N2 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C7 C6 C11 117.5(3) . .
C7 C6 C5 121.3(3) . .
C11 C6 C5 121.1(3) . .
C6 C7 C8 121.7(4) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C9 C8 C7 121.6(5) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C10 120.0(4) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 C11 119.5(4) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C6 C11 C10 119.7(4) . .
C6 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
N99 N98 N97 176.4(3) . .
N98 N99 Co1 128.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N99 1.951(3) .
Co1 N99 1.951(3) 2_655
Co1 N1 2.011(2) .
Co1 N1 2.011(2) 2_655
N1 C3 1.332(3) .
N1 C1 1.375(3) .
N2 C3 1.345(3) .
N2 C2 1.369(3) .
N2 C5 1.471(3) .
C1 C2 1.340(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.482(4) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.513(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.348(5) .
C6 C11 1.382(4) .
C7 C8 1.387(5) .
C7 H7 0.9300 .
C8 C9 1.298(7) .
C8 H8 0.9300 .
C9 C10 1.367(7) .
C9 H9 0.9300 .
C10 C11 1.419(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
N97 N98 1.151(4) .
N98 N99 1.145(3) .
