#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:19:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/88/4348857.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_4348857
loop_
_publ_author_name
'Ning, Guo-Hong'
'Tian, Bingbing'
'Tan, Li-Min'
'Ding, Zijing'
'Herng, Tun Seng'
'Ding, Jun'
'Loh, Kian Ping'
_publ_section_title
;
 Networked Spin Cages: Tunable Magnetism and Lithium Ion Storage via
 Modulation of Spin-Electron Interactions.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9892
_journal_page_last               9897
_journal_paper_doi               10.1021/acs.inorgchem.6b01740
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C26 H16 Co N10 S2'
_chemical_formula_sum            'C26 H16 Co N10 S2'
_chemical_formula_weight         591.54
_chemical_melting_point          ?
_chemical_name_common            'networked spin cages'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   36.793(10)
_cell_length_b                   36.793(10)
_cell_length_c                   36.793(10)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.21
_cell_volume                     49808(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            66152
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         1.565
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.269
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    0.473
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             7224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         2573
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      2.056
_refine_ls_R_factor_all          0.2808
_refine_ls_R_factor_gt           0.1486
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3790
_refine_ls_wR_factor_ref         0.4348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                900
_reflns_number_total             2574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01740_si_002.cif
_cod_data_source_block           fm3m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        49808(39)
_cod_database_code               4348857
_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   0.948
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
C1 C 0.2327(2) 0.0523(3) 0.1915(2) 0.274(5) Uani 1 1 d . U .
H1A H 0.2546 0.0429 0.1817 0.329 Uiso 1 1 calc R U .
C2 C 0.2132(3) 0.0798(2) 0.1728(2) 0.323(6) Uani 1 1 d . U .
H2A H 0.2230 0.0885 0.1505 0.387 Uiso 1 1 calc R U .
C3 C 0.1838(2) 0.0935(2) 0.1838(2) 0.189(4) Uani 1 2 d S TU P
C4 C 0.1854(3) 0.0000 0.3146(3) 0.198(6) Uani 1 4 d S TU P
Co1 Co 0.2500 0.0000 0.2500 0.1461(13) Uani 1 8 d S T P
N1 N 0.22082(14) 0.0405(2) 0.22082(14) 0.162(3) Uani 1 2 d S TU P
N2 N 0.1632(2) 0.1194(2) 0.1632(2) 0.216(3) Uani 1 2 d S TU P
C5 C 0.1799(3) 0.1320(2) 0.1320(2) 0.226(5) Uani 1 2 d S TU P
N4 N 0.2086(2) 0.0000 0.2914(2) 0.160(3) Uani 1 4 d S TU P
S1 S 0.15796(9) 0.0000 0.34204(9) 0.388(4) Uani 1 4 d S TU P
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'
S S 0.1246 0.1234 '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 C1 C2 119.5(8) . .
N1 C1 H1A 120.2 . .
C2 C1 H1A 120.2 . .
C3 C2 C1 124.2(9) . .
C3 C2 H2A 117.9 . .
C1 C2 H2A 117.9 . .
C2 C3 C2 113.2(12) . 120
C2 C3 N2 123.3(6) . .
C2 C3 N2 123.3(6) 120 .
N4 C4 S1 180.0(12) . .
N1 Co1 N1 180.0(6) 99 51
N1 Co1 N1 91.0(4) 99 145
N1 Co1 N1 89.0(4) 51 145
N1 Co1 N1 89.0(4) 99 .
N1 Co1 N1 91.0(4) 51 .
N1 Co1 N1 180.0(5) 145 .
N1 Co1 N4 90.0 99 145
N1 Co1 N4 90.000(1) 51 145
N1 Co1 N4 90.0 145 145
N1 Co1 N4 90.0 . 145
N1 Co1 N4 90.000(1) 99 .
N1 Co1 N4 90.0 51 .
N1 Co1 N4 90.0 145 .
N1 Co1 N4 90.0 . .
N4 Co1 N4 180.0(5) 145 .
C1 N1 C1 119.3(10) 120 .
C1 N1 Co1 120.3(5) 120 .
C1 N1 Co1 120.3(5) . .
C3 N2 C5 115.3(6) . 9
C3 N2 C5 115.3(6) . .
C5 N2 C5 128.8(12) 9 .
N2 C5 N2 111.1(12) 5 .
C4 N4 Co1 180.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.241(8) .
C1 C2 1.419(9) .
C1 H1A 0.9500 .
C2 C3 1.260(8) .
C2 H2A 0.9500 .
C3 C2 1.260(8) 120
C3 N2 1.436(12) .
C4 N4 1.208(12) .
C4 S1 1.427(14) .
Co1 N1 2.128(8) 99
Co1 N1 2.128(8) 51
Co1 N1 2.128(8) 145
Co1 N1 2.129(8) .
Co1 N4 2.155(10) 145
Co1 N4 2.155(10) .
N1 C1 1.241(8) 120
N2 C5 1.381(6) 9
N2 C5 1.381(6) .
C5 N2 1.381(6) 5
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -0.6(16) . .
C1 C2 C3 C2 -1(2) . 120
C1 C2 C3 N2 -175.3(10) . .
C2 C1 N1 C1 2.2(17) . 120
C2 C1 N1 Co1 -178.8(7) . .
C2 C3 N2 C5 -178.7(12) . 9
C2 C3 N2 C5 7.5(16) 120 9
C2 C3 N2 C5 -7.5(16) . .
C2 C3 N2 C5 178.7(12) 120 .
C3 N2 C5 N2 -163.9(7) . 5
C5 N2 C5 N2 6(2) 9 5
