#------------------------------------------------------------------------------
#$Date: 2020-06-17 04:15:40 +0300 (Wed, 17 Jun 2020) $
#$Revision: 253188 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558325.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_1558325
loop_
_publ_author_name
'Zaworotko, Michael'
'Kumar, Naveen'
'Chang, Ze'
'Yu, Mei-Hui'
'Kumar, Amrit'
'O’Nolan, Daniel'
'Bu, Xian-He'
'Patyk-Kaźmierczak, Ewa'
'Bezrukov, Andrey A.'
'Mukherjee, Soumya'
'Wang, Shi-Qiang'
_publ_section_title
;
 Crystal engineering of a rectangular sql coordination network to enable
 xylenes selectivity over ethylbenzene
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02123G
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 Co1 N10 S2, 2(C8 H10)'
_chemical_formula_sum            'C40 H36 Co N10 S2'
_chemical_formula_weight         779.84
_chemical_name_common            sql-1,3-Co-NCS.2PX
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2019-05-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.423(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8225(12)
_cell_length_b                   11.4779(5)
_cell_length_c                   14.3010(7)
_cell_measurement_reflns_used    3753
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      59.41
_cell_measurement_theta_min      3.62
_cell_volume                     4007.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      301.0
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26213
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        61.243
_diffrn_reflns_theta_max         61.243
_diffrn_reflns_theta_min         3.621
_exptl_absorpt_coefficient_mu    4.660
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       rod
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0562
_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)+(0.0727P)²+4.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2315
_reflns_number_total             3090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02123g2.cif
_cod_data_source_block           sql-1_3-Co-NCS_2PX
_cod_database_code               1558325
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C2C(H2C), C3B(H3B), C3C(H3C), C5B(H5B), C6B(H6B), C6C(H6C),
 C7C(H7C), C3E(H3E), C4E(H4E), C6E(H6E), C7E(H7E)
2.b Idealised Me refined as rotating group:
 C1E(H1EA,H1EB,H1EC), C8E(H8EA,H8EB,H8EC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Co1A Co 0.5000 0.76461(6) 0.2500 0.0332(3) Uani 1 2 d S T P . .
N1B N 0.43019(12) 0.7637(2) 0.3214(2) 0.0389(7) Uani 1 1 d . . . . .
N1C N 0.5000 0.5728(4) 0.2500 0.0407(11) Uani 1 2 d S T P . .
N1D N 0.44921(13) 0.7646(3) 0.1190(3) 0.0447(8) Uani 1 1 d . . . . .
C2B C 0.38931(16) 0.6882(3) 0.2961(3) 0.0470(10) Uani 1 1 d . . . . .
H2B H 0.3916 0.6372 0.2465 0.056 Uiso 1 1 calc R . . . .
C2C C 0.49394(18) 0.5108(3) 0.1703(3) 0.0547(11) Uani 1 1 d . . . . .
H2C H 0.4896 0.5512 0.1130 0.066 Uiso 1 1 calc R . . . .
C2D C 0.43096(17) 0.7895(3) 0.0417(3) 0.0465(10) Uani 1 1 d . . . . .
C3B C 0.34413(16) 0.6811(3) 0.3387(3) 0.0452(10) Uani 1 1 d . . . . .
H3B H 0.3170 0.6260 0.3187 0.054 Uiso 1 1 calc R . . . .
C3C C 0.4937(2) 0.3918(3) 0.1667(3) 0.0604(12) Uani 1 1 d . . . . .
H3C H 0.4893 0.3535 0.1084 0.072 Uiso 1 1 calc R . . . .
S3D S 0.40682(8) 0.82727(17) -0.06661(11) 0.1150(7) Uani 1 1 d . . . . .
C4B C 0.33968(15) 0.7572(3) 0.4116(3) 0.0382(9) Uani 1 1 d . . . . .
C4C C 0.5000 0.3289(5) 0.2500 0.0490(15) Uani 1 2 d S T P . .
C5B C 0.38130(15) 0.8373(3) 0.4382(3) 0.0443(10) Uani 1 1 d . . . . .
H5B H 0.3795 0.8902 0.4868 0.053 Uiso 1 1 calc R . . . .
C5C C 0.5000 0.1992(5) 0.2500 0.0477(14) Uani 1 2 d S T P . .
C6B C 0.42548(15) 0.8377(3) 0.3919(3) 0.0444(10) Uani 1 1 d . . . . .
H6B H 0.4532 0.8918 0.4105 0.053 Uiso 1 1 calc R . . . .
C6C C 0.45675(18) 0.1369(3) 0.2010(3) 0.0547(11) Uani 1 1 d . . . . .
H6C H 0.4266 0.1756 0.1668 0.066 Uiso 1 1 calc R . . . .
C7B C 0.29160(15) 0.7536(3) 0.4587(3) 0.0391(9) Uani 1 1 d . . . . .
C7C C 0.45817(17) 0.0178(3) 0.2028(3) 0.0510(11) Uani 1 1 d . . . . .
H7C H 0.4283 -0.0225 0.1692 0.061 Uiso 1 1 calc R . . . .
N8B N 0.25092(13) 0.6816(3) 0.4228(2) 0.0486(9) Uani 1 1 d . . . . .
N8C N 0.5000 -0.0436(4) 0.2500 0.0405(11) Uani 1 2 d S T P . .
N9B N 0.20770(13) 0.6779(3) 0.4653(2) 0.0496(9) Uani 1 1 d . . . . .
C1E C 0.3368(3) 0.4684(7) 0.5538(5) 0.135(3) Uani 1 1 d . . . . .
H1EA H 0.3452 0.3870 0.5614 0.203 Uiso 1 1 calc GR . . . .
H1EB H 0.3702 0.5124 0.5619 0.203 Uiso 1 1 calc GR . . . .
H1EC H 0.3160 0.4821 0.4914 0.203 Uiso 1 1 calc GR . . . .
C2E C 0.3037(3) 0.5059(6) 0.6272(4) 0.0877(18) Uani 1 1 d . . . . .
C3E C 0.2526(3) 0.4592(5) 0.6313(4) 0.0869(17) Uani 1 1 d . . . . .
H3E H 0.2377 0.4044 0.5860 0.104 Uiso 1 1 calc R . . . .
C4E C 0.2237(2) 0.4910(5) 0.6993(5) 0.0853(17) Uani 1 1 d . . . . .
H4E H 0.1898 0.4564 0.7000 0.102 Uiso 1 1 calc R . . . .
C5E C 0.2430(3) 0.5721(5) 0.7663(4) 0.0804(16) Uani 1 1 d . . . . .
C6E C 0.2931(3) 0.6199(5) 0.7636(4) 0.0881(17) Uani 1 1 d . . . . .
H6E H 0.3072 0.6755 0.8087 0.106 Uiso 1 1 calc R . . . .
C7E C 0.3232(2) 0.5877(5) 0.6956(5) 0.0891(18) Uani 1 1 d . . . . .
H7E H 0.3573 0.6218 0.6959 0.107 Uiso 1 1 calc R . . . .
C8E C 0.2097(3) 0.6073(6) 0.8418(5) 0.122(3) Uani 1 1 d . . . . .
H8EA H 0.1731 0.6270 0.8116 0.183 Uiso 1 1 calc GR . . . .
H8EB H 0.2265 0.6734 0.8764 0.183 Uiso 1 1 calc GR . . . .
H8EC H 0.2086 0.5435 0.8848 0.183 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
N1B Co1A N1B 179.47(15) 2_655 . ?
N1B Co1A N1C 89.73(8) 2_655 . ?
N1B Co1A N1C 89.73(8) . . ?
N1B Co1A N8C 90.27(8) . 1_565 ?
N1B Co1A N8C 90.27(8) 2_655 1_565 ?
N1D Co1A N1B 88.94(12) 2_655 . ?
N1D Co1A N1B 91.06(12) 2_655 2_655 ?
N1D Co1A N1B 88.94(12) . 2_655 ?
N1D Co1A N1B 91.06(12) . . ?
N1D Co1A N1C 89.99(9) 2_655 . ?
N1D Co1A N1C 89.99(9) . . ?
N1D Co1A N1D 180.0(2) 2_655 . ?
N1D Co1A N8C 90.01(9) . 1_565 ?
N1D Co1A N8C 90.01(9) 2_655 1_565 ?
N8C Co1A N1C 180.0 1_565 . ?
C2B N1B Co1A 120.7(2) . . ?
C2B N1B C6B 116.8(3) . . ?
C6B N1B Co1A 122.6(2) . . ?
C2C N1C Co1A 122.4(2) 2_655 . ?
C2C N1C Co1A 122.4(2) . . ?
C2C N1C C2C 115.3(5) . 2_655 ?
C2D N1D Co1A 160.4(3) . . ?
N1B C2B H2B 117.9 . . ?
N1B C2B C3B 124.2(3) . . ?
C3B C2B H2B 117.9 . . ?
N1C C2C H2C 117.8 . . ?
N1C C2C C3C 124.5(4) . . ?
C3C C2C H2C 117.8 . . ?
N1D C2D S3D 178.3(4) . . ?
C2B C3B H3B 120.6 . . ?
C2B C3B C4B 118.8(4) . . ?
C4B C3B H3B 120.6 . . ?
C2C C3C H3C 120.3 . . ?
C2C C3C C4C 119.5(4) . . ?
C4C C3C H3C 120.3 . . ?
C3B C4B C5B 118.1(3) . . ?
C3B C4B C7B 120.7(3) . . ?
C5B C4B C7B 121.3(3) . . ?
C3C C4C C3C 116.8(5) 2_655 . ?
C3C C4C C5C 121.6(3) . . ?
C3C C4C C5C 121.6(3) 2_655 . ?
C4B C5B H5B 120.4 . . ?
C6B C5B C4B 119.3(3) . . ?
C6B C5B H5B 120.4 . . ?
C6C C5C C4C 121.4(2) . . ?
C6C C5C C4C 121.4(2) 2_655 . ?
C6C C5C C6C 117.2(5) . 2_655 ?
N1B C6B C5B 123.0(3) . . ?
N1B C6B H6B 118.5 . . ?
C5B C6B H6B 118.5 . . ?
C5C C6C H6C 120.1 . . ?
C7C C6C C5C 119.7(4) . . ?
C7C C6C H6C 120.1 . . ?
N8B C7B C4B 117.4(3) . . ?
N8B C7B N9B 125.1(3) . 7_566 ?
N9B C7B C4B 117.5(3) 7_566 . ?
C6C C7C H7C 118.2 . . ?
N8C C7C C6C 123.6(4) . . ?
N8C C7C H7C 118.2 . . ?
N9B N8B C7B 117.5(3) . . ?
C7C N8C Co1A 121.9(2) . 1_545 ?
C7C N8C Co1A 121.9(2) 2_655 1_545 ?
C7C N8C C7C 116.1(5) . 2_655 ?
N8B N9B C7B 117.4(3) . 7_566 ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C2E C1E H1EA 109.5 . . ?
C2E C1E H1EB 109.5 . . ?
C2E C1E H1EC 109.5 . . ?
C3E C2E C1E 122.4(7) . . ?
C7E C2E C1E 121.5(7) . . ?
C7E C2E C3E 116.1(6) . . ?
C2E C3E H3E 119.0 . . ?
C4E C3E C2E 122.1(6) . . ?
C4E C3E H3E 119.0 . . ?
C3E C4E H4E 119.2 . . ?
C5E C4E C3E 121.6(6) . . ?
C5E C4E H4E 119.2 . . ?
C4E C5E C6E 117.5(6) . . ?
C4E C5E C8E 120.8(6) . . ?
C6E C5E C8E 121.7(7) . . ?
C5E C6E H6E 119.2 . . ?
C5E C6E C7E 121.7(6) . . ?
C7E C6E H6E 119.2 . . ?
C2E C7E C6E 121.1(6) . . ?
C2E C7E H7E 119.5 . . ?
C6E C7E H7E 119.5 . . ?
C5E C8E H8EA 109.5 . . ?
C5E C8E H8EB 109.5 . . ?
C5E C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1A N1B 2.165(3) . ?
Co1A N1B 2.165(3) 2_655 ?
Co1A N1C 2.201(4) . ?
Co1A N1D 2.060(4) . ?
Co1A N1D 2.060(4) 2_655 ?
Co1A N8C 2.201(4) 1_565 ?
N1B C2B 1.334(5) . ?
N1B C6B 1.339(4) . ?
N1C C2C 1.329(4) 2_655 ?
N1C C2C 1.329(4) . ?
N1D C2D 1.152(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.372(5) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.368(5) . ?
C2D S3D 1.616(5) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.380(5) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.378(5) . ?
C4B C5B 1.384(5) . ?
C4B C7B 1.474(5) . ?
C4C C3C 1.378(5) 2_655 ?
C4C C5C 1.488(7) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.380(5) . ?
C5C C6C 1.372(5) . ?
C5C C6C 1.372(5) 2_655 ?
C6B H6B 0.9300 . ?
C6C H6C 0.9300 . ?
C6C C7C 1.368(5) . ?
C7B N8B 1.334(5) . ?
C7B N9B 1.338(5) 7_566 ?
C7C H7C 0.9300 . ?
C7C N8C 1.333(4) . ?
N8B N9B 1.327(4) . ?
N8C Co1A 2.201(4) 1_545 ?
N8C C7C 1.333(4) 2_655 ?
N9B C7B 1.338(5) 7_566 ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1E C2E 1.507(8) . ?
C2E C3E 1.389(8) . ?
C2E C7E 1.378(8) . ?
C3E H3E 0.9300 . ?
C3E C4E 1.360(8) . ?
C4E H4E 0.9300 . ?
C4E C5E 1.360(8) . ?
C5E C6E 1.366(8) . ?
C5E C8E 1.527(8) . ?
C6E H6E 0.9300 . ?
C6E C7E 1.381(8) . ?
C7E H7E 0.9300 . ?
C8E H8EA 0.9600 . ?
C8E H8EB 0.9600 . ?
C8E H8EC 0.9600 . ?
