#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:44:30 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045234.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_7045234
loop_
_publ_author_name
'Chen, Lei'
'Zhou, Jianjun'
'Cui, Hui-Hui'
'Yuan, Ai-Hua'
'Wang, Zhenxing'
'Zhang, Yi-Quan'
'Ouyang, Zhong-Wen'
'Song, You'
_publ_section_title
;
 Slow magnetic relaxation influenced by change of symmetry from ideal
 Ci to D3d in cobalt(ii)-based single-ion magnets.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2506
_journal_page_last               2510
_journal_paper_doi               10.1039/c7dt04651k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C66.6 H64.9 B2 Co N12.3'
_chemical_formula_weight         1118.15
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-19 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.421(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.170(4)
_cell_length_b                   13.301(2)
_cell_length_c                   21.712(3)
_cell_measurement_reflns_used    14456
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.348
_cell_measurement_theta_min      2.422
_cell_volume                     5884.8(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIMOND(Brandenburg & Putz, 2005)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38279
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             2350
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.410
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0372
_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)+(0.0280P)²+7.5850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5552
_reflns_number_total             6700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04651k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7045233--7045234.cif.'
_cod_original_cell_volume        5884.7(16)
_cod_original_formula_sum        'C66.60 H64.90 B2 Co N12.30'
_cod_database_code               7045234
_shelx_shelxl_version_number     2016/6
_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   0.855
_shelx_estimated_absorpt_t_max   0.872
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
Co1 Co 0.250000 0.750000 0.500000 0.01801(8) Uani 1 2 d S . P . .
N1 N 0.22489(6) 0.60357(9) 0.45261(7) 0.0231(3) Uani 1 1 d . . . . .
N2 N 0.23533(8) 0.45367(10) 0.41624(7) 0.0318(3) Uani 1 1 d . . . . .
H2 H 0.251280 0.403909 0.402222 0.038 Uiso 1 1 calc R U . . .
N3 N 0.32404(7) 0.76933(9) 0.46589(7) 0.0251(3) Uani 1 1 d . . . . .
N5 N 0.17963(7) 0.81924(10) 0.40185(7) 0.0269(3) Uani 1 1 d . . . . .
N6B N 0.1243(10) 0.8393(18) 0.2886(12) 0.049(3) Uani 0.5 1 d . . P A 2
H6B H 0.105127 0.826016 0.243493 0.059 Uiso 0.5 1 calc R U P A 2
B1 B 0.13793(9) 0.74640(13) 0.11219(9) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.26019(8) 0.54712(12) 0.43271(8) 0.0263(3) Uani 1 1 d . . . . .
H1 H 0.298012 0.569653 0.430390 0.032 Uiso 1 1 calc R U . . .
C2 C 0.17507(8) 0.54221(12) 0.44750(9) 0.0279(3) Uani 1 1 d . . . . .
H2A H 0.141413 0.561988 0.458156 0.033 Uiso 1 1 calc R U . . .
C3 C 0.18076(9) 0.44986(12) 0.42520(8) 0.0296(4) Uani 1 1 d . . . . .
H3 H 0.152692 0.393794 0.417347 0.036 Uiso 1 1 calc R U . . .
C5 C 0.31807(9) 0.82680(14) 0.41009(9) 0.0328(4) Uani 1 1 d . . . . .
C4 C 0.38704(9) 0.75073(14) 0.50277(10) 0.0337(4) Uani 1 1 d . . . . .
C7B C 0.1505(16) 0.771(2) 0.3402(17) 0.032(3) Uani 0.5 1 d . . P A 2
H7B H 0.148679 0.700558 0.334093 0.038 Uiso 0.5 1 calc R U P A 2
C8B C 0.1324(10) 0.9323(17) 0.3176(12) 0.056(3) Uani 0.5 1 d . . P A 2
H8B H 0.118739 0.994419 0.293260 0.067 Uiso 0.5 1 calc R U P A 2
C9B C 0.1632(9) 0.9193(19) 0.3871(13) 0.036(2) Uani 0.5 1 d . . P A 2
H9B H 0.172343 0.970715 0.420881 0.043 Uiso 0.5 1 calc R U P A 2
C10 C 0.11805(8) 0.67161(11) 0.15990(8) 0.0244(3) Uani 1 1 d . . . . .
C11 C 0.15704(8) 0.59080(12) 0.19876(9) 0.0290(3) Uani 1 1 d . . . . .
H11 H 0.198032 0.580102 0.199800 0.035 Uiso 1 1 calc R U . . .
C12 C 0.13806(9) 0.52534(13) 0.23604(9) 0.0330(4) Uani 1 1 d . . . . .
H12 H 0.166326 0.471952 0.262276 0.040 Uiso 1 1 calc R U . . .
C13 C 0.07852(9) 0.53763(14) 0.23504(9) 0.0358(4) Uani 1 1 d . . . . .
H13 H 0.065702 0.493608 0.260823 0.043 Uiso 1 1 calc R U . . .
C14 C 0.03781(9) 0.61508(16) 0.19591(9) 0.0382(4) Uani 1 1 d . . . . .
H14 H -0.003834 0.623677 0.193711 0.046 Uiso 1 1 calc R U . . .
C15 C 0.05786(8) 0.68042(14) 0.15976(8) 0.0317(4) Uani 1 1 d . . . . .
H15 H 0.029272 0.733612 0.133712 0.038 Uiso 1 1 calc R U . . .
C16 C 0.21627(8) 0.73402(11) 0.13615(8) 0.0245(3) Uani 1 1 d . . . . .
C17 C 0.26490(8) 0.75208(12) 0.20565(8) 0.0288(3) Uani 1 1 d . . . . .
H17 H 0.251458 0.769124 0.239395 0.035 Uiso 1 1 calc R U . . .
C18 C 0.33161(8) 0.74606(13) 0.22697(9) 0.0320(4) Uani 1 1 d . . . . .
H18 H 0.362630 0.760462 0.274171 0.038 Uiso 1 1 calc R U . . .
C19 C 0.35304(9) 0.71911(13) 0.17960(10) 0.0343(4) Uani 1 1 d . . . . .
H19 H 0.398617 0.715229 0.193863 0.041 Uiso 1 1 calc R U . . .
C20 C 0.30696(9) 0.69789(12) 0.11109(10) 0.0333(4) Uani 1 1 d . . . . .
H20 H 0.320913 0.677862 0.078273 0.040 Uiso 1 1 calc R U . . .
C21 C 0.24019(8) 0.70587(11) 0.09021(9) 0.0279(3) Uani 1 1 d . . . . .
H21 H 0.209561 0.691635 0.042840 0.034 Uiso 1 1 calc R U . . .
C22 C 0.09404(7) 0.71289(12) 0.02966(8) 0.0241(3) Uani 1 1 d . . . . .
C23 C 0.06972(8) 0.61498(12) 0.00903(8) 0.0262(3) Uani 1 1 d . . . . .
H23 H 0.077900 0.566270 0.044254 0.031 Uiso 1 1 calc R U . . .
C24 C 0.03413(8) 0.58643(13) -0.06088(9) 0.0309(4) Uani 1 1 d . . . . .
H24 H 0.018716 0.519318 -0.072579 0.037 Uiso 1 1 calc R U . . .
C25 C 0.02119(8) 0.65595(15) -0.11342(9) 0.0340(4) Uani 1 1 d . . . . .
H25 H -0.003572 0.637210 -0.161245 0.041 Uiso 1 1 calc R U . . .
C26 C 0.04479(9) 0.75300(14) -0.09535(9) 0.0345(4) Uani 1 1 d . . . . .
H26 H 0.036524 0.801149 -0.130922 0.041 Uiso 1 1 calc R U . . .
C27 C 0.08056(8) 0.78018(13) -0.02529(9) 0.0308(4) Uani 1 1 d . . . . .
H27 H 0.096532 0.847095 -0.014154 0.037 Uiso 1 1 calc R U . . .
C28 C 0.12036(8) 0.86462(12) 0.12072(8) 0.0262(3) Uani 1 1 d . . . . .
C29 C 0.05542(9) 0.90024(14) 0.08631(10) 0.0411(5) Uani 1 1 d . . . . .
H29 H 0.021668 0.854775 0.057541 0.049 Uiso 1 1 calc R U . . .
C30 C 0.03793(10) 0.99832(15) 0.09209(11) 0.0466(5) Uani 1 1 d . . . . .
H30 H -0.006848 1.018093 0.068091 0.056 Uiso 1 1 calc R U . . .
C31 C 0.08542(10) 1.06680(14) 0.13256(10) 0.0406(4) Uani 1 1 d . . . . .
H31 H 0.073885 1.134018 0.136785 0.049 Uiso 1 1 calc R U . . .
C32 C 0.14973(9) 1.03637(13) 0.16671(10) 0.0376(4) Uani 1 1 d . . . . .
H32 H 0.183139 1.083091 0.194273 0.045 Uiso 1 1 calc R U . . .
C33 C 0.16633(8) 0.93717(13) 0.16119(9) 0.0294(3) Uani 1 1 d . . . . .
H33 H 0.211192 0.918071 0.186235 0.035 Uiso 1 1 calc R U . . .
C6 C 0.37741(9) 0.84230(14) 0.41478(10) 0.0341(4) Uani 1 1 d . . . . .
N1S N 0.000000 1.0839(16) 0.250000 0.129(6) Uani 0.3 2 d S T P . .
C1S C -0.0012(12) 1.0004(14) 0.2344(11) 0.071(5) Uiso 0.15 1 d . . P B -1
C2S C -0.0153(13) 0.9047(19) 0.1999(13) 0.104(7) Uiso 0.15 1 d . . P B -1
H2SA H 0.017496 0.886158 0.186965 0.156 Uiso 0.15 1 d R U P B -1
H2SB H -0.057294 0.908608 0.158665 0.156 Uiso 0.15 1 d R U P B -1
H2SC H -0.016964 0.855008 0.231155 0.156 Uiso 0.15 1 d R U P B -1
N4 N 0.42101(8) 0.79385(12) 0.47349(10) 0.0398(4) Uani 1 1 d . . . . .
H4 H 0.4064(10) 0.7149(16) 0.5435(11) 0.039(5) Uiso 1 1 d . . . . .
H5 H 0.2766(11) 0.8529(16) 0.3751(11) 0.045(6) Uiso 1 1 d . . . . .
H4A H 0.4646(12) 0.7898(18) 0.4905(12) 0.056(7) Uiso 1 1 d . . . . .
H6 H 0.3878(11) 0.8787(17) 0.3866(11) 0.050(6) Uiso 1 1 d . . . . .
N6A N 0.1405(10) 0.8468(18) 0.2878(12) 0.049(3) Uani 0.5 1 d . . P A 1
H6A H 0.123750 0.833667 0.242772 0.059 Uiso 0.5 1 calc R U P A 1
C8A C 0.1512(10) 0.9398(17) 0.3176(12) 0.056(3) Uani 0.5 1 d . . P A 1
H8A H 0.141924 1.003000 0.294481 0.067 Uiso 0.5 1 calc R U P A 1
C9A C 0.1782(10) 0.9224(19) 0.3876(13) 0.036(2) Uani 0.5 1 d . . P A 1
H9A H 0.193964 0.973565 0.422299 0.043 Uiso 0.5 1 calc R U P A 1
C7A C 0.1601(16) 0.779(2) 0.3395(17) 0.032(3) Uani 0.5 1 d . . P A 1
H7A H 0.159919 0.708557 0.331980 0.038 Uiso 0.5 1 calc R U P A 1
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'
B B 0.0013 0.0007 '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'
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 180.0 7_566 .
N1 Co1 N5 89.50(5) 7_566 .
N1 Co1 N5 90.50(5) . .
N1 Co1 N5 90.50(5) 7_566 7_566
N1 Co1 N5 89.50(5) . 7_566
N5 Co1 N5 180.0 . 7_566
N1 Co1 N3 91.24(5) 7_566 7_566
N1 Co1 N3 88.76(5) . 7_566
N5 Co1 N3 92.22(5) . 7_566
N5 Co1 N3 87.78(5) 7_566 7_566
N1 Co1 N3 88.76(5) 7_566 .
N1 Co1 N3 91.24(5) . .
N5 Co1 N3 87.79(5) . .
N5 Co1 N3 92.21(5) 7_566 .
N3 Co1 N3 180.0 7_566 .
C1 N1 C2 105.20(13) . .
C1 N1 Co1 126.95(11) . .
C2 N1 Co1 127.03(10) . .
C1 N2 C3 107.71(13) . .
C4 N3 C5 104.92(14) . .
C4 N3 Co1 126.61(12) . .
C5 N3 Co1 126.53(12) . .
C7B N5 C9B 105.9(18) . .
C7A N5 C9A 102.1(17) . .
C7A N5 Co1 124.3(15) . .
C7B N5 Co1 124.3(15) . .
C9B N5 Co1 129.1(11) . .
C9A N5 Co1 123.9(10) . .
C7B N6B C8B 109(2) . .
C16 B1 C22 109.57(13) . .
C16 B1 C10 109.70(13) . .
C22 B1 C10 107.90(13) . .
C16 B1 C28 110.70(13) . .
C22 B1 C28 108.75(12) . .
C10 B1 C28 110.16(13) . .
N1 C1 N2 110.96(15) . .
C3 C2 N1 110.34(15) . .
C2 C3 N2 105.78(14) . .
C6 C5 N3 110.24(17) . .
N3 C4 N4 111.13(17) . .
N5 C7B N6B 109(3) . .
C9B C8B N6B 107(2) . .
C8B C9B N5 109(2) . .
C15 C10 C11 115.00(15) . .
C15 C10 B1 121.58(14) . .
C11 C10 B1 123.24(14) . .
C12 C11 C10 122.56(16) . .
C13 C12 C11 120.41(17) . .
C12 C13 C14 118.88(16) . .
C13 C14 C15 119.95(17) . .
C14 C15 C10 123.17(17) . .
C21 C16 C17 114.94(15) . .
C21 C16 B1 123.57(14) . .
C17 C16 B1 121.49(14) . .
C18 C17 C16 122.88(16) . .
C19 C18 C17 120.19(16) . .
C18 C19 C20 118.97(16) . .
C19 C20 C21 120.16(17) . .
C20 C21 C16 122.82(16) . .
C27 C22 C23 115.29(15) . .
C27 C22 B1 121.69(14) . .
C23 C22 B1 122.98(14) . .
C24 C23 C22 122.69(15) . .
C25 C24 C23 119.96(16) . .
C26 C25 C24 119.18(16) . .
C25 C26 C27 120.15(16) . .
C26 C27 C22 122.71(16) . .
C33 C28 C29 113.88(15) . .
C33 C28 B1 124.91(14) . .
C29 C28 B1 121.22(14) . .
C30 C29 C28 123.56(17) . .
C31 C30 C29 120.03(18) . .
C32 C31 C30 118.86(17) . .
C31 C32 C33 120.36(17) . .
C28 C33 C32 123.29(16) . .
C5 C6 N4 106.02(16) . .
N1S C1S C2S 167(2) . .
C4 N4 C6 107.69(16) . .
C7A N6A C8A 107(2) . .
C9A C8A N6A 105(2) . .
C8A C9A N5 111(2) . .
N5 C7A N6A 114(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.1495(13) 7_566
Co1 N1 2.1496(13) .
Co1 N5 2.1772(13) .
Co1 N5 2.1772(13) 7_566
Co1 N3 2.1834(13) 7_566
Co1 N3 2.1834(13) .
N1 C1 1.325(2) .
N1 C2 1.374(2) .
N2 C1 1.345(2) .
N2 C3 1.369(2) .
N3 C4 1.312(2) .
N3 C5 1.382(2) .
N5 C7A 1.32(3) .
N5 C7B 1.34(3) .
N5 C9B 1.38(2) .
N5 C9A 1.40(2) .
N6B C7B 1.34(3) .
N6B C8B 1.36(3) .
B1 C16 1.641(2) .
B1 C22 1.646(2) .
B1 C10 1.652(2) .
B1 C28 1.657(2) .
C2 C3 1.350(2) .
C5 C6 1.345(3) .
C4 N4 1.352(2) .
C8B C9B 1.34(3) .
C10 C15 1.398(2) .
C10 C11 1.399(2) .
C11 C12 1.395(2) .
C12 C13 1.379(3) .
C13 C14 1.382(3) .
C14 C15 1.391(3) .
C16 C21 1.403(2) .
C16 C17 1.409(2) .
C17 C18 1.389(2) .
C18 C19 1.385(3) .
C19 C20 1.386(3) .
C20 C21 1.394(2) .
C22 C27 1.403(2) .
C22 C23 1.405(2) .
C23 C24 1.392(2) .
C24 C25 1.386(3) .
C25 C26 1.384(3) .
C26 C27 1.390(2) .
C28 C33 1.395(2) .
C28 C29 1.406(2) .
C29 C30 1.389(3) .
C30 C31 1.376(3) .
C31 C32 1.372(3) .
C32 C33 1.395(2) .
C6 N4 1.355(3) .
N1S C1S 1.16(2) .
C1S C2S 1.43(3) .
N6A C7A 1.34(3) .
N6A C8A 1.36(3) .
C8A C9A 1.36(3) .
