#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/34/1543488.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_1543488
loop_
_publ_author_name
'Zhang, Yuan-Zhu'
'Gómez-Coca, Silvia'
'Brown, Andrew J.'
'Saber, Mohamed R.'
'Zhang, Xuan'
'Dunbar, Kim R.'
_publ_section_title
;
 Trigonal antiprismatic Co(ii) single molecule magnets with large uniaxial
 anisotropies: importance of Raman and tunneling mechanisms
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              6519
_journal_paper_doi               10.1039/C6SC02035F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C72 H66 B2 Co N14'
_chemical_formula_weight         1207.94
_chemical_name_common            Co(Tpm)2(BPh4)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-04 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5041(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7482(8)
_cell_length_b                   17.1636(14)
_cell_length_c                   18.9136(16)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.23
_cell_volume                     3129.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36389
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.8576
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+1.7792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                6262
_reflns_number_total             7146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc02035f2.cif
_cod_data_source_block           yz0343
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543487--1543488.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1543488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.5000 0.5000 1.0000 0.01194(7) Uani 1 2 d S
B1 B 1.01302(14) 0.38067(8) 1.28824(7) 0.0124(3) Uani 1 1 d .
N1 N 0.49976(11) 0.41677(6) 0.86085(5) 0.0140(2) Uani 1 1 d .
N2 N 0.48553(11) 0.48930(6) 0.88803(6) 0.0155(2) Uani 1 1 d .
N3 N 0.41387(11) 0.33980(6) 0.94950(6) 0.0136(2) Uani 1 1 d .
N4 N 0.38218(11) 0.39686(6) 0.99448(6) 0.0150(2) Uani 1 1 d .
N5 N 0.65673(11) 0.36255(6) 0.95658(6) 0.0132(2) Uani 1 1 d .
N6 N 0.66901(11) 0.42347(6) 1.00329(6) 0.0140(2) Uani 1 1 d .
C1 C 0.46851(14) 0.53655(8) 0.83153(7) 0.0188(3) Uani 1 1 d .
H1A H 0.4552 0.5913 0.8337 0.023 Uiso 1 1 calc R
C2 C 0.47290(15) 0.49441(8) 0.76838(7) 0.0213(3) Uani 1 1 d .
H2A H 0.4638 0.5146 0.7211 0.026 Uiso 1 1 calc R
C3 C 0.49296(13) 0.41837(8) 0.78873(7) 0.0182(3) Uani 1 1 d .
H3A H 0.5006 0.3751 0.7583 0.022 Uiso 1 1 calc R
C4 C 0.28095(14) 0.36714(8) 1.02604(7) 0.0180(3) Uani 1 1 d .
H4A H 0.2371 0.3938 1.0606 0.022 Uiso 1 1 calc R
C5 C 0.24709(14) 0.29153(8) 1.00182(7) 0.0192(3) Uani 1 1 d .
H5A H 0.1785 0.2582 1.0163 0.023 Uiso 1 1 calc R
C6 C 0.33395(13) 0.27583(7) 0.95281(7) 0.0160(3) Uani 1 1 d .
H6A H 0.3374 0.2290 0.9263 0.019 Uiso 1 1 calc R
C7 C 0.79602(13) 0.41750(8) 1.03992(7) 0.0160(3) Uani 1 1 d .
H7A H 0.8341 0.4521 1.0769 0.019 Uiso 1 1 calc R
C8 C 0.86609(14) 0.35336(8) 1.01665(7) 0.0167(3) Uani 1 1 d .
H8A H 0.9579 0.3368 1.0340 0.020 Uiso 1 1 calc R
C9 C 0.77448(13) 0.31937(7) 0.96352(7) 0.0149(2) Uani 1 1 d .
H9A H 0.7904 0.2743 0.9368 0.018 Uiso 1 1 calc R
C10 C 0.52722(13) 0.35125(7) 0.90888(7) 0.0135(2) Uani 1 1 d .
H10A H 0.5360 0.3034 0.8797 0.016 Uiso 1 1 calc R
C11 C 1.07018(13) 0.30437(7) 1.24823(6) 0.0135(2) Uani 1 1 d .
C12 C 0.99816(14) 0.27620(8) 1.18298(7) 0.0160(3) Uani 1 1 d .
H12A H 0.9132 0.3004 1.1637 0.019 Uiso 1 1 calc R
C13 C 1.04620(14) 0.21459(8) 1.14574(7) 0.0184(3) Uani 1 1 d .
H13A H 0.9936 0.1972 1.1023 0.022 Uiso 1 1 calc R
C14 C 1.17111(15) 0.17831(8) 1.17187(8) 0.0206(3) Uani 1 1 d .
H14A H 1.2044 0.1362 1.1465 0.025 Uiso 1 1 calc R
C15 C 1.24632(14) 0.20448(8) 1.23542(8) 0.0200(3) Uani 1 1 d .
H15A H 1.3319 0.1804 1.2538 0.024 Uiso 1 1 calc R
C16 C 1.19613(13) 0.26625(8) 1.27239(7) 0.0161(3) Uani 1 1 d .
H16A H 1.2495 0.2832 1.3158 0.019 Uiso 1 1 calc R
C17 C 0.99457(13) 0.45308(7) 1.23035(6) 0.0135(2) Uani 1 1 d .
C18 C 1.08892(14) 0.46424(8) 1.18172(7) 0.0163(3) Uani 1 1 d .
H18A H 1.1592 0.4263 1.1796 0.020 Uiso 1 1 calc R
C19 C 1.08355(14) 0.52854(8) 1.13659(7) 0.0186(3) Uani 1 1 d .
H19A H 1.1501 0.5341 1.1050 0.022 Uiso 1 1 calc R
C20 C 0.98092(14) 0.58470(8) 1.13763(7) 0.0193(3) Uani 1 1 d .
H20A H 0.9767 0.6287 1.1069 0.023 Uiso 1 1 calc R
C21 C 0.88490(14) 0.57533(8) 1.18419(7) 0.0190(3) Uani 1 1 d .
H21A H 0.8139 0.6130 1.1854 0.023 Uiso 1 1 calc R
C22 C 0.89228(14) 0.51061(8) 1.22929(7) 0.0167(3) Uani 1 1 d .
H22A H 0.8251 0.5053 1.2606 0.020 Uiso 1 1 calc R
C23 C 0.86320(13) 0.36397(7) 1.31602(7) 0.0138(2) Uani 1 1 d .
C24 C 0.82180(13) 0.40802(7) 1.37213(7) 0.0154(3) Uani 1 1 d .
H24A H 0.8845 0.4455 1.3955 0.019 Uiso 1 1 calc R
C25 C 0.69329(14) 0.39917(8) 1.39495(7) 0.0188(3) Uani 1 1 d .
H25A H 0.6705 0.4300 1.4333 0.023 Uiso 1 1 calc R
C26 C 0.59829(14) 0.34536(8) 1.36188(8) 0.0197(3) Uani 1 1 d .
H26A H 0.5104 0.3391 1.3772 0.024 Uiso 1 1 calc R
C27 C 0.63411(14) 0.30095(8) 1.30615(7) 0.0204(3) Uani 1 1 d .
H27A H 0.5701 0.2642 1.2827 0.024 Uiso 1 1 calc R
C28 C 0.76392(14) 0.31004(8) 1.28441(7) 0.0177(3) Uani 1 1 d .
H28A H 0.7863 0.2784 1.2465 0.021 Uiso 1 1 calc R
C29 C 1.13110(13) 0.40551(7) 1.35613(7) 0.0130(2) Uani 1 1 d .
C30 C 1.14175(14) 0.36771(8) 1.42259(7) 0.0163(3) Uani 1 1 d .
H30A H 1.0725 0.3307 1.4297 0.020 Uiso 1 1 calc R
C31 C 1.24881(14) 0.38171(8) 1.47868(7) 0.0177(3) Uani 1 1 d .
H31A H 1.2520 0.3541 1.5224 0.021 Uiso 1 1 calc R
C32 C 1.35053(14) 0.43600(8) 1.47035(7) 0.0182(3) Uani 1 1 d .
H32A H 1.4244 0.4458 1.5080 0.022 Uiso 1 1 calc R
C33 C 1.34238(14) 0.47573(8) 1.40601(7) 0.0189(3) Uani 1 1 d .
H33A H 1.4107 0.5136 1.3997 0.023 Uiso 1 1 calc R
C34 C 1.23494(13) 0.46064(8) 1.35048(7) 0.0165(3) Uani 1 1 d .
H34A H 1.2320 0.4889 1.3071 0.020 Uiso 1 1 calc R
C1S C 0.54715(17) 0.20212(10) 1.10381(9) 0.0310(4) Uani 1 1 d .
N1S N 0.58965(17) 0.26391(10) 1.10429(8) 0.0420(4) Uani 1 1 d .
C2S C 0.4921(2) 0.12287(11) 1.10092(12) 0.0495(5) Uani 1 1 d .
H2S1 H 0.4008 0.1220 1.0712 0.074 Uiso 1 1 calc R
H2S2 H 0.4833 0.1054 1.1494 0.074 Uiso 1 1 calc R
H2S3 H 0.5554 0.0881 1.0803 0.074 Uiso 1 1 calc R
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
N6 Co1 N6 180.0 . 3_667
N6 Co1 N4 83.99(4) . .
N6 Co1 N4 96.01(4) 3_667 .
N6 Co1 N4 96.01(4) . 3_667
N6 Co1 N4 83.99(4) 3_667 3_667
N4 Co1 N4 180.00(6) . 3_667
N6 Co1 N2 95.10(4) . 3_667
N6 Co1 N2 84.90(4) 3_667 3_667
N4 Co1 N2 94.47(4) . 3_667
N4 Co1 N2 85.53(4) 3_667 3_667
N6 Co1 N2 84.90(4) . .
N6 Co1 N2 95.10(4) 3_667 .
N4 Co1 N2 85.53(4) . .
N4 Co1 N2 94.47(4) 3_667 .
N2 Co1 N2 180.0 3_667 .
C17 B1 C29 108.50(10) . .
C17 B1 C23 109.14(10) . .
C29 B1 C23 110.25(10) . .
C17 B1 C11 107.74(10) . .
C29 B1 C11 108.55(10) . .
C23 B1 C11 112.54(10) . .
C3 N1 N2 111.63(11) . .
C3 N1 C10 128.67(11) . .
N2 N1 C10 119.58(10) . .
C1 N2 N1 105.14(10) . .
C1 N2 Co1 137.24(9) . .
N1 N2 Co1 117.59(8) . .
C6 N3 N4 111.66(10) . .
C6 N3 C10 128.59(11) . .
N4 N3 C10 119.64(10) . .
C4 N4 N3 104.88(10) . .
C4 N4 Co1 137.48(9) . .
N3 N4 Co1 117.59(8) . .
C9 N5 N6 111.38(10) . .
C9 N5 C10 129.26(11) . .
N6 N5 C10 119.35(10) . .
C7 N6 N5 105.32(10) . .
C7 N6 Co1 136.81(9) . .
N5 N6 Co1 117.86(8) . .
N2 C1 C2 110.69(12) . .
C3 C2 C1 105.89(12) . .
N1 C3 C2 106.64(12) . .
N4 C4 C5 111.35(12) . .
C6 C5 C4 105.32(12) . .
N3 C6 C5 106.80(11) . .
N6 C7 C8 110.89(11) . .
C9 C8 C7 105.63(11) . .
N5 C9 C8 106.77(11) . .
N1 C10 N3 110.72(10) . .
N1 C10 N5 110.47(10) . .
N3 C10 N5 110.47(10) . .
C16 C11 C12 114.96(12) . .
C16 C11 B1 123.91(11) . .
C12 C11 B1 120.97(11) . .
C13 C12 C11 122.84(12) . .
C12 C13 C14 120.21(13) . .
C15 C14 C13 119.05(12) . .
C14 C15 C16 120.00(13) . .
C15 C16 C11 122.93(12) . .
C22 C17 C18 115.30(12) . .
C22 C17 B1 123.24(11) . .
C18 C17 B1 121.29(11) . .
C19 C18 C17 122.70(12) . .
C18 C19 C20 120.18(12) . .
C21 C20 C19 118.88(12) . .
C20 C21 C22 120.13(13) . .
C21 C22 C17 122.80(12) . .
C28 C23 C24 114.66(12) . .
C28 C23 B1 124.41(11) . .
C24 C23 B1 120.82(11) . .
C25 C24 C23 123.07(12) . .
C26 C25 C24 120.22(13) . .
C27 C26 C25 118.79(12) . .
C26 C27 C28 120.24(13) . .
C27 C28 C23 123.02(12) . .
C34 C29 C30 114.93(11) . .
C34 C29 B1 122.98(11) . .
C30 C29 B1 121.88(11) . .
C31 C30 C29 123.31(12) . .
C32 C31 C30 119.78(12) . .
C31 C32 C33 118.75(12) . .
C32 C33 C34 120.61(13) . .
C33 C34 C29 122.61(12) . .
N1S C1S C2S 178.33(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N6 2.1007(11) .
Co1 N6 2.1007(11) 3_667
Co1 N4 2.1044(11) .
Co1 N4 2.1044(11) 3_667
Co1 N2 2.1095(11) 3_667
Co1 N2 2.1095(11) .
B1 C17 1.6486(18) .
B1 C29 1.6486(18) .
B1 C23 1.6487(18) .
B1 C11 1.6501(19) .
N1 C3 1.3561(16) .
N1 N2 1.3618(14) .
N1 C10 1.4454(16) .
N2 C1 1.3322(17) .
N3 C6 1.3531(16) .
N3 N4 1.3623(14) .
N3 C10 1.4494(16) .
N4 C4 1.3282(17) .
N5 C9 1.3563(16) .
N5 N6 1.3627(14) .
N5 C10 1.4521(16) .
N6 C7 1.3303(16) .
C1 C2 1.4024(19) .
C2 C3 1.367(2) .
C4 C5 1.3993(19) .
C5 C6 1.3715(19) .
C7 C8 1.4005(18) .
C8 C9 1.3719(19) .
C11 C16 1.4065(18) .
C11 C12 1.4118(18) .
C12 C13 1.3897(18) .
C13 C14 1.392(2) .
C14 C15 1.387(2) .
C15 C16 1.3976(19) .
C17 C22 1.4014(18) .
C17 C18 1.4065(18) .
C18 C19 1.3914(18) .
C19 C20 1.392(2) .
C20 C21 1.386(2) .
C21 C22 1.3959(18) .
C23 C28 1.4070(18) .
C23 C24 1.4097(18) .
C24 C25 1.3925(19) .
C25 C26 1.389(2) .
C26 C27 1.387(2) .
C27 C28 1.3959(19) .
C29 C34 1.4013(18) .
C29 C30 1.4047(17) .
C30 C31 1.3946(18) .
C31 C32 1.3865(19) .
C32 C33 1.3869(19) .
C33 C34 1.3935(18) .
C1S N1S 1.138(2) .
C1S C2S 1.460(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139048752
