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#$Date: 2019-11-17 11:35:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/78/7047868.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_7047868
loop_
_publ_author_name
'Chen, Lei'
'Song, Jingbo'
'Zhao, Wen'
'Yi, Gangji'
'Zhou, Zhikuan'
'Yuan, Aihua'
'Song, You'
'Wang, Zhenxing'
'Ouyang, Zhong-Wen'
_publ_section_title
;
 A mononuclear five-coordinate Co(ii) single molecule magnet with a spin
 crossover between the S = 1/2 and 3/2 states.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16596
_journal_page_last               16602
_journal_paper_doi               10.1039/c8dt03783c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C28 H36 Br2 Co N4'
_chemical_formula_weight         647.36
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-18 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.368(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8629(13)
_cell_length_b                   13.3642(12)
_cell_length_c                   14.9295(15)
_cell_measurement_reflns_used    1834
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.45
_cell_volume                     2965.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5417
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         2.457
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_T_max  0.3917
_exptl_absorpt_correction_T_min  0.3382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       platelike
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0523
_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)+(0.1315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.2066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2005
_reflns_number_total             2530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03783c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047868--7047869.cif.'
_cod_database_code               7047868
_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   0.338
_shelx_estimated_absorpt_t_max   0.392
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
Co1 Co 0.5000 0.64367(8) 0.7500 0.0296(4) Uani 1 2 d S T P
Br1 Br 0.5000 0.45549(6) 0.7500 0.0385(4) Uani 1 2 d S TU P
Br2 Br 0.5000 0.97770(8) 0.7500 0.0587(4) Uani 1 2 d S TU P
N1 N 0.4464(3) 0.6746(4) 0.8776(3) 0.0310(10) Uani 1 1 d . . .
N2 N 0.3680(3) 0.6677(4) 0.6970(3) 0.0338(11) Uani 1 1 d . . .
C1 C 0.3430(4) 0.7570(5) 0.6645(4) 0.0397(14) Uani 1 1 d . . .
H1 H 0.3861 0.8075 0.6631 0.048 Uiso 1 1 calc R U .
C2 C 0.2577(4) 0.7794(5) 0.6328(4) 0.0389(14) Uani 1 1 d . . .
C3 C 0.1928(4) 0.7029(5) 0.6355(4) 0.0386(14) Uani 1 1 d . . .
C4 C 0.2189(3) 0.6122(5) 0.6700(4) 0.0403(14) Uani 1 1 d . . .
H4 H 0.1773 0.5603 0.6731 0.048 Uiso 1 1 calc R U .
C5 C 0.3056(4) 0.5964(5) 0.6999(3) 0.0393(13) Uani 1 1 d . . .
H5 H 0.3209 0.5340 0.7229 0.047 Uiso 1 1 calc R U .
C6 C 0.2358(5) 0.8833(6) 0.5992(5) 0.067(2) Uani 1 1 d . . .
H6A H 0.1872 0.9106 0.6334 0.100 Uiso 1 1 calc R U .
H6B H 0.2186 0.8800 0.5372 0.100 Uiso 1 1 calc R U .
H6C H 0.2878 0.9254 0.6057 0.100 Uiso 1 1 calc R U .
C7 C 0.0978(5) 0.7206(6) 0.6014(6) 0.065(2) Uani 1 1 d . . .
H7A H 0.0582 0.6714 0.6266 0.097 Uiso 1 1 calc R U .
H7B H 0.0967 0.7153 0.5373 0.097 Uiso 1 1 calc R U .
H7C H 0.0783 0.7862 0.6188 0.097 Uiso 1 1 calc R U .
C8 C 0.4259(4) 0.7684(5) 0.9011(4) 0.0391(14) Uani 1 1 d . . .
H8 H 0.4357 0.8190 0.8595 0.047 Uiso 1 1 calc R U .
C9 C 0.3910(4) 0.7951(5) 0.9836(4) 0.0421(15) Uani 1 1 d . . .
C10 C 0.3737(4) 0.7218(6) 1.0453(4) 0.0469(17) Uani 1 1 d . . .
C11 C 0.3935(4) 0.6217(6) 1.0217(4) 0.0476(16) Uani 1 1 d . . .
H11 H 0.3820 0.5699 1.0616 0.057 Uiso 1 1 calc R U .
C12 C 0.4302(4) 0.6016(5) 0.9387(4) 0.0415(14) Uani 1 1 d . . .
H12 H 0.4443 0.5358 0.9242 0.050 Uiso 1 1 calc R U .
C13 C 0.3743(5) 0.9067(7) 1.0026(5) 0.075(2) Uani 1 1 d . . .
H13A H 0.3108 0.9189 1.0056 0.113 Uiso 1 1 calc R U .
H13B H 0.3998 0.9462 0.9554 0.113 Uiso 1 1 calc R U .
H13C H 0.4020 0.9246 1.0586 0.113 Uiso 1 1 calc R U .
C14 C 0.3342(6) 0.7426(9) 1.1374(5) 0.082(3) Uani 1 1 d . . .
H14A H 0.3784 0.7756 1.1741 0.122 Uiso 1 1 calc R U .
H14B H 0.3172 0.6806 1.1649 0.122 Uiso 1 1 calc R U .
H14C H 0.2822 0.7847 1.1311 0.122 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'
Br Br -0.2901 2.4595 '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_1
_geom_angle_site_symmetry_3
N1 Co1 N1 157.4(3) 2_656 .
N1 Co1 N2 87.37(17) 2_656 2_656
N1 Co1 N2 89.26(17) . 2_656
N1 Co1 N2 89.26(17) 2_656 .
N1 Co1 N2 87.37(17) . .
N2 Co1 N2 162.7(3) 2_656 .
N1 Co1 Br1 101.28(13) 2_656 .
N1 Co1 Br1 101.28(13) . .
N2 Co1 Br1 98.65(13) 2_656 .
N2 Co1 Br1 98.64(13) . .
C8 N1 C12 117.1(5) . .
C8 N1 Co1 120.5(4) . .
C12 N1 Co1 122.4(4) . .
C5 N2 C1 117.3(5) . .
C5 N2 Co1 121.3(4) . .
C1 N2 Co1 121.3(4) . .
N2 C1 C2 124.6(6) . .
N2 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C1 C2 C3 117.4(6) . .
C1 C2 C6 120.5(6) . .
C3 C2 C6 122.1(6) . .
C4 C3 C2 117.5(5) . .
C4 C3 C7 121.6(6) . .
C2 C3 C7 120.9(6) . .
C3 C4 C5 121.2(6) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
N2 C5 C4 122.1(6) . .
N2 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C9 124.1(6) . .
N1 C8 H8 117.9 . .
C9 C8 H8 117.9 . .
C10 C9 C8 119.1(6) . .
C10 C9 C13 122.6(6) . .
C8 C9 C13 118.3(6) . .
C9 C10 C11 117.9(5) . .
C9 C10 C14 123.4(7) . .
C11 C10 C14 118.7(7) . .
C12 C11 C10 119.4(6) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
N1 C12 C11 122.3(6) . .
N1 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C9 C13 H13A 109.5 . .
C9 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C9 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.110(4) 2_656
Co1 N1 2.110(4) .
Co1 N2 2.136(4) 2_656
Co1 N2 2.136(4) .
Co1 Br1 2.5149(13) .
N1 C8 1.339(8) .
N1 C12 1.357(8) .
N2 C5 1.330(7) .
N2 C1 1.340(8) .
C1 C2 1.383(8) .
C1 H1 0.9300 .
C2 C3 1.407(9) .
C2 C6 1.511(10) .
C3 C4 1.372(9) .
C3 C7 1.517(8) .
C4 C5 1.376(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.386(9) .
C8 H8 0.9300 .
C9 C10 1.370(10) .
C9 C13 1.538(11) .
C10 C11 1.415(10) .
C10 C14 1.523(9) .
C11 C12 1.384(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
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
C5 N2 C1 C2 -1.0(9)
Co1 N2 C1 C2 -177.0(5)
N2 C1 C2 C3 0.3(9)
N2 C1 C2 C6 178.7(6)
C1 C2 C3 C4 0.5(8)
C6 C2 C3 C4 -177.9(6)
C1 C2 C3 C7 -179.4(6)
C6 C2 C3 C7 2.2(9)
C2 C3 C4 C5 -0.6(8)
C7 C3 C4 C5 179.3(6)
C1 N2 C5 C4 0.8(8)
Co1 N2 C5 C4 176.8(4)
C3 C4 C5 N2 -0.1(9)
C12 N1 C8 C9 1.2(8)
Co1 N1 C8 C9 -179.6(4)
N1 C8 C9 C10 -1.7(9)
N1 C8 C9 C13 177.5(6)
C8 C9 C10 C11 0.7(9)
C13 C9 C10 C11 -178.5(6)
C8 C9 C10 C14 -179.1(6)
C13 C9 C10 C14 1.7(10)
C9 C10 C11 C12 0.8(9)
C14 C10 C11 C12 -179.4(6)
C8 N1 C12 C11 0.4(8)
Co1 N1 C12 C11 -178.7(4)
C10 C11 C12 N1 -1.4(9)
