#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:05:27 +0300 (Fri, 06 May 2016) $
#$Revision: 182669 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/88/7038875.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_7038875
loop_
_publ_author_name
'Wang, Yu-Ling'
'Chen, Lin'
'Liu, Cai-Ming'
'Du, Zi-Yi'
'Chen, Li-Li'
'Liu, Qing-Yan'
_publ_section_title
;
 3D chiral and 2D achiral cobalt(ii) compounds constructed from a
 4-(benzimidazole-1-yl)benzoic ligand exhibiting field-induced
 single-ion-magnet-type slow magnetic relaxation.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7768
_journal_page_last               7775
_journal_paper_doi               10.1039/c6dt00676k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C30 H24 Co N4 O6'
_chemical_formula_weight         595.46
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-16 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.9013(4)
_cell_length_b                   12.9013(4)
_cell_length_c                   15.3095(9)
_cell_measurement_reflns_used    5906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.26
_cell_volume                     2206.78(16)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0209
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         1.823
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             921
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
; 
 Flack x determined using 1110 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.005(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0286
_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)+(0.0618P)²+0.1068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                2861
_reflns_number_total             3324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00676k2.cif
_cod_data_source_block           CCDC-1443010
_cod_depositor_comments
'Adding full bibliography for 7038874--7038875.cif.'
_cod_original_cell_volume        2206.78(19)
_cod_database_code               7038875
_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   0.895
_shelx_estimated_absorpt_t_max   0.945
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 0.61464(4) 0.61464(4) 0.0000 0.04178(16) Uani 1 2 d S T P
O1 O 0.0884(2) 0.4289(2) 0.54646(11) 0.0526(5) Uani 1 1 d . . .
O2 O 0.2382(2) 0.3965(3) 0.57411(14) 0.0743(8) Uani 1 1 d . . .
N2 N 0.4474(2) 0.5644(2) 0.05518(14) 0.0499(6) Uani 1 1 d . . .
C8 C 0.4373(3) 0.5774(3) 0.13908(17) 0.0532(8) Uani 1 1 d . . .
H8A H 0.5021 0.6251 0.1749 0.064 Uiso 1 1 calc R U .
N1 N 0.3244(2) 0.5152(3) 0.16821(15) 0.0613(7) Uani 1 1 d . . .
C9 C 0.3324(3) 0.4862(3) 0.02644(16) 0.0494(7) Uani 1 1 d . . .
C7 C 0.1796(3) 0.4249(3) 0.52517(17) 0.0489(7) Uani 1 1 d . . .
C14 C 0.2541(3) 0.4537(4) 0.09670(19) 0.0654(10) Uani 1 1 d . . .
C4 C 0.2894(3) 0.4973(3) 0.25868(19) 0.0582(8) Uani 1 1 d . . .
C1 C 0.2216(3) 0.4556(3) 0.43149(17) 0.0508(7) Uani 1 1 d . . .
C6 C 0.1831(4) 0.5142(4) 0.3783(2) 0.0659(10) Uani 1 1 d . . .
H6A H 0.1332 0.5403 0.4009 0.079 Uiso 1 1 calc R U .
C10 C 0.2911(3) 0.4366(3) -0.05565(19) 0.0600(8) Uani 1 1 d . . .
H10A H 0.3424 0.4579 -0.1034 0.072 Uiso 1 1 calc R U .
C5 C 0.2167(4) 0.5359(4) 0.2910(2) 0.0688(10) Uani 1 1 d . . .
H5A H 0.1898 0.5761 0.2555 0.083 Uiso 1 1 calc R U .
C2 C 0.2956(5) 0.4195(5) 0.3979(2) 0.0983(18) Uani 1 1 d . . .
H2A H 0.3241 0.3810 0.4336 0.118 Uiso 1 1 calc R U .
C11 C 0.1704(4) 0.3543(4) -0.0632(3) 0.0850(13) Uani 1 1 d . . .
H11A H 0.1395 0.3198 -0.1172 0.102 Uiso 1 1 calc R U .
C13 C 0.1348(4) 0.3721(6) 0.0889(3) 0.1084(19) Uani 1 1 d . . .
H13A H 0.0828 0.3511 0.1362 0.130 Uiso 1 1 calc R U .
C3 C 0.3293(5) 0.4397(5) 0.3105(2) 0.1003(19) Uani 1 1 d . . .
H3A H 0.3792 0.4137 0.2878 0.120 Uiso 1 1 calc R U .
C12 C 0.0957(4) 0.3225(5) 0.0075(3) 0.115(2) Uani 1 1 d . . .
H12A H 0.0155 0.2653 0.0003 0.138 Uiso 1 1 calc R U .
O3 O 0.6904(2) 0.7981(2) 0.04391(13) 0.0618(6) Uani 1 1 d . . .
H3 H 0.6769 0.8325 0.0017 0.093 Uiso 1 1 d R U .
C15 C 0.8158(4) 0.8568(4) 0.0395(2) 0.0835(12) Uani 1 1 d . . .
H15A H 0.8469 0.8405 0.0922 0.100 Uiso 1 1 calc R U .
H15B H 0.8475 0.9426 0.0361 0.100 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_1
_geom_angle_site_symmetry_3
O1 Co1 O1 179.51(14) 5_665 2_664
O1 Co1 N2 93.62(9) 5_665 4
O1 Co1 N2 86.71(9) 2_664 4
O1 Co1 N2 86.71(9) 5_665 .
O1 Co1 N2 93.62(9) 2_664 .
N2 Co1 N2 95.96(15) 4 .
O1 Co1 O3 90.43(8) 5_665 4
O1 Co1 O3 89.19(9) 2_664 4
N2 Co1 O3 92.58(10) 4 4
N2 Co1 O3 171.14(10) . 4
O1 Co1 O3 89.19(9) 5_665 .
O1 Co1 O3 90.43(8) 2_664 .
N2 Co1 O3 171.14(10) 4 .
N2 Co1 O3 92.58(10) . .
O3 Co1 O3 78.98(14) 4 .
C7 O1 Co1 128.27(18) . 3_565
C8 N2 C9 105.4(2) . .
C8 N2 Co1 120.6(2) . .
C9 N2 Co1 131.27(19) . .
N2 C8 N1 113.4(3) . .
N2 C8 H8A 123.3 . .
N1 C8 H8A 123.3 . .
C8 N1 C14 106.5(2) . .
C8 N1 C4 125.2(3) . .
C14 N1 C4 127.1(3) . .
N2 C9 C14 109.1(3) . .
N2 C9 C10 130.4(3) . .
C14 C9 C10 120.5(3) . .
O2 C7 O1 125.5(3) . .
O2 C7 C1 117.3(3) . .
O1 C7 C1 117.3(3) . .
C13 C14 C9 122.2(3) . .
C13 C14 N1 132.1(3) . .
C9 C14 N1 105.6(3) . .
C3 C4 C5 120.7(3) . .
C3 C4 N1 118.5(3) . .
C5 C4 N1 120.8(3) . .
C2 C1 C6 118.6(3) . .
C2 C1 C7 119.4(3) . .
C6 C1 C7 122.0(3) . .
C1 C6 C5 121.6(3) . .
C1 C6 H6A 119.2 . .
C5 C6 H6A 119.2 . .
C11 C10 C9 117.0(3) . .
C11 C10 H10A 121.5 . .
C9 C10 H10A 121.5 . .
C4 C5 C6 118.7(3) . .
C4 C5 H5A 120.6 . .
C6 C5 H5A 120.6 . .
C1 C2 C3 120.6(3) . .
C1 C2 H2A 119.7 . .
C3 C2 H2A 119.7 . .
C12 C11 C10 121.2(4) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C14 C13 C12 116.5(4) . .
C14 C13 H13A 121.7 . .
C12 C13 H13A 121.7 . .
C4 C3 C2 119.9(3) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C11 C12 C13 122.5(4) . .
C11 C12 H12A 118.7 . .
C13 C12 H12A 118.7 . .
C15 O3 Co1 110.1(2) . .
C15 O3 H3 99.4 . .
Co1 O3 H3 103.7 . .
O3 C15 C15 111.0(2) . 4
O3 C15 H15A 109.4 . .
C15 C15 H15A 109.4 4 .
O3 C15 H15B 109.4 . .
C15 C15 H15B 109.4 4 .
H15A C15 H15B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0887(18) 5_665
Co1 O1 2.0887(18) 2_664
Co1 N2 2.095(2) 4
Co1 N2 2.095(2) .
Co1 O3 2.167(2) 4
Co1 O3 2.167(2) .
O1 C7 1.247(4) .
O1 Co1 2.0887(18) 3_565
O2 C7 1.243(4) .
N2 C8 1.310(3) .
N2 C9 1.384(4) .
C8 N1 1.340(4) .
C8 H8A 0.9300 .
N1 C14 1.389(4) .
N1 C4 1.439(3) .
C9 C14 1.390(4) .
C9 C10 1.390(4) .
C7 C1 1.514(4) .
C14 C13 1.368(5) .
C4 C3 1.352(5) .
C4 C5 1.357(5) .
C1 C2 1.356(5) .
C1 C6 1.363(5) .
C6 C5 1.388(4) .
C6 H6A 0.9300 .
C10 C11 1.383(5) .
C10 H10A 0.9300 .
C5 H5A 0.9300 .
C2 C3 1.390(5) .
C2 H2A 0.9300 .
C11 C12 1.369(7) .
C11 H11A 0.9300 .
C13 C12 1.376(7) .
C13 H13A 0.9300 .
C3 H3A 0.9300 .
C12 H12A 0.9300 .
O3 C15 1.404(5) .
O3 H3 0.8499 .
C15 C15 1.518(8) 4
C15 H15A 0.9700 .
C15 H15B 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.173 226 74 ' '
2 0.000 0.483 0.167 6 -1 ' '
3 0.483 0.000 0.833 6 -1 ' '
4 0.517 0.517 0.500 7 -1 ' '
