#------------------------------------------------------------------------------
#$Date: 2020-06-17 04:15:40 +0300 (Wed, 17 Jun 2020) $
#$Revision: 253188 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558322.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_1558322
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.2MX
_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                 100.226(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.756(2)
_cell_length_b                   11.4713(9)
_cell_length_c                   14.4235(13)
_cell_measurement_reflns_used    7180
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      48.93
_cell_measurement_theta_min      3.63
_cell_volume                     4031.0(6)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.32
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16385
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        49.066
_diffrn_reflns_theta_max         49.066
_diffrn_reflns_theta_min         3.628
_exptl_absorpt_coefficient_mu    4.633
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1326 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.0710. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0557
_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)+(0.0174P)²+20.3947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1702
_reflns_number_total             1943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02123g2.cif
_cod_data_source_block           sql-1_3-Co-NCS_2MX
_cod_database_code               1558322
_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), C5E(H5E), 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 0.75718(9) 0.7500 0.0261(4) Uani 1 2 d S T P . .
N1B N 0.56913(15) 0.7577(4) 0.6765(3) 0.0317(11) Uani 1 1 d . . . . .
N1C N 0.5000 0.5651(5) 0.7500 0.0350(16) Uani 1 2 d S T P . .
N1D N 0.44783(18) 0.7566(4) 0.6200(4) 0.0392(12) Uani 1 1 d . . . . .
C2B C 0.6103(2) 0.6836(5) 0.7025(4) 0.0396(15) Uani 1 1 d . . . . .
H2B H 0.6084 0.6333 0.7523 0.047 Uiso 1 1 calc R . . . .
C2C C 0.4926(2) 0.5041(5) 0.6703(4) 0.0434(15) Uani 1 1 d . . . . .
H2C H 0.4872 0.5444 0.6135 0.052 Uiso 1 1 calc R . . . .
C2D C 0.4305(2) 0.7871(5) 0.5459(5) 0.0424(16) Uani 1 1 d . . . . .
C3B C 0.6554(2) 0.6774(5) 0.6599(4) 0.0413(15) Uani 1 1 d . . . . .
H3B H 0.6829 0.6232 0.6802 0.050 Uiso 1 1 calc R . . . .
C3C C 0.4925(2) 0.3839(5) 0.6677(4) 0.0490(16) Uani 1 1 d . . . . .
H3C H 0.4874 0.3451 0.6102 0.059 Uiso 1 1 calc R . . . .
S3D S 0.40841(11) 0.8350(2) 0.44060(14) 0.1156(9) Uani 1 1 d . . . . .
C4B C 0.65965(19) 0.7518(5) 0.5868(4) 0.0308(13) Uani 1 1 d . . . . .
C4C C 0.5000 0.3222(6) 0.7500 0.038(2) Uani 1 2 d S T P . .
C5B C 0.6173(2) 0.8295(5) 0.5594(4) 0.0357(14) Uani 1 1 d . . . . .
H5B H 0.6186 0.8816 0.5105 0.043 Uiso 1 1 calc R . . . .
C5C C 0.5000 0.1923(6) 0.7500 0.037(2) Uani 1 2 d S T P . .
C6B C 0.5733(2) 0.8290(5) 0.6051(4) 0.0365(14) Uani 1 1 d . . . . .
H6B H 0.5449 0.8812 0.5853 0.044 Uiso 1 1 calc R . . . .
C6C C 0.4567(2) 0.1304(4) 0.7008(4) 0.0442(16) Uani 1 1 d . . . . .
H6C H 0.4267 0.1693 0.6665 0.053 Uiso 1 1 calc R . . . .
C7B C 0.7079(2) 0.7514(5) 0.5407(4) 0.0335(13) Uani 1 1 d . . . . .
C7C C 0.4581(2) 0.0104(5) 0.7024(4) 0.0405(15) Uani 1 1 d . . . . .
H7C H 0.4285 -0.0304 0.6689 0.049 Uiso 1 1 calc R . . . .
N8B N 0.74897(19) 0.6786(4) 0.5744(3) 0.0431(12) Uani 1 1 d . . . . .
N8C N 0.5000 -0.0496(5) 0.7500 0.0331(16) Uani 1 2 d S T P . .
N9B N 0.79246(18) 0.6779(4) 0.5329(3) 0.0439(12) Uani 1 1 d . . . . .
C1E C 0.7022(5) 0.5860(9) 0.9592(7) 0.180(6) Uani 1 1 d . . . . .
H1EA H 0.6782 0.6498 0.9375 0.270 Uiso 1 1 calc GR . . . .
H1EB H 0.7375 0.6156 0.9881 0.270 Uiso 1 1 calc GR . . . .
H1EC H 0.6869 0.5413 1.0045 0.270 Uiso 1 1 calc GR . . . .
C2E C 0.7086(5) 0.5091(8) 0.8768(6) 0.087(3) Uani 1 1 d . . . . .
C3E C 0.7553(4) 0.5146(7) 0.8361(8) 0.089(3) Uani 1 1 d . . . . .
H3E H 0.7834 0.5655 0.8612 0.107 Uiso 1 1 calc R . . . .
C4E C 0.7612(3) 0.4476(9) 0.7604(7) 0.079(2) Uani 1 1 d . . . . .
C5E C 0.7195(5) 0.3720(8) 0.7257(5) 0.088(3) Uani 1 1 d . . . . .
H5E H 0.7227 0.3244 0.6748 0.106 Uiso 1 1 calc R . . . .
C6E C 0.6733(4) 0.3660(8) 0.7651(8) 0.095(3) Uani 1 1 d . . . . .
H6E H 0.6451 0.3152 0.7406 0.114 Uiso 1 1 calc R . . . .
C7E C 0.6686(4) 0.4339(9) 0.8399(8) 0.088(3) Uani 1 1 d . . . . .
H7E H 0.6371 0.4287 0.8666 0.106 Uiso 1 1 calc R . . . .
C8E C 0.8119(3) 0.4567(9) 0.7160(7) 0.154(5) Uani 1 1 d . . . . .
H8EA H 0.8382 0.5067 0.7535 0.232 Uiso 1 1 calc GR . . . .
H8EB H 0.8022 0.4884 0.6537 0.232 Uiso 1 1 calc GR . . . .
H8EC H 0.8276 0.3806 0.7126 0.232 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 179.7(2) 2_656 . ?
N1B Co1A N1C 90.15(11) . . ?
N1B Co1A N1C 90.15(11) 2_656 . ?
N1B Co1A N8C 89.85(11) . 1_565 ?
N1B Co1A N8C 89.85(11) 2_656 1_565 ?
N1C Co1A N8C 180.0 . 1_565 ?
N1D Co1A N1B 88.66(16) . . ?
N1D Co1A N1B 91.34(16) . 2_656 ?
N1D Co1A N1B 88.66(16) 2_656 2_656 ?
N1D Co1A N1B 91.34(16) 2_656 . ?
N1D Co1A N1C 89.81(12) 2_656 . ?
N1D Co1A N1C 89.81(12) . . ?
N1D Co1A N1D 179.6(3) . 2_656 ?
N1D Co1A N8C 90.19(12) . 1_565 ?
N1D Co1A N8C 90.19(12) 2_656 1_565 ?
C2B N1B Co1A 119.6(3) . . ?
C2B N1B C6B 116.7(4) . . ?
C6B N1B Co1A 123.8(3) . . ?
C2C N1C Co1A 121.8(3) . . ?
C2C N1C Co1A 121.8(3) 2_656 . ?
C2C N1C C2C 116.5(6) . 2_656 ?
C2D N1D Co1A 156.8(5) . . ?
N1B C2B H2B 118.2 . . ?
N1B C2B C3B 123.6(5) . . ?
C3B C2B H2B 118.2 . . ?
N1C C2C H2C 118.4 . . ?
N1C C2C C3C 123.3(5) . . ?
C3C C2C H2C 118.4 . . ?
N1D C2D S3D 177.1(6) . . ?
C2B C3B H3B 120.3 . . ?
C2B C3B C4B 119.4(5) . . ?
C4B C3B H3B 120.3 . . ?
C2C C3C H3C 120.1 . . ?
C4C C3C C2C 119.7(5) . . ?
C4C C3C H3C 120.1 . . ?
C3B C4B C5B 117.5(4) . . ?
C3B C4B C7B 121.7(5) . . ?
C5B C4B C7B 120.8(5) . . ?
C3C C4C C3C 117.5(7) 2_656 . ?
C3C C4C C5C 121.2(3) 2_656 . ?
C3C C4C C5C 121.2(3) . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B C4B 119.3(5) . . ?
C6B C5B H5B 120.3 . . ?
C6C C5C C4C 121.1(3) . . ?
C6C C5C C4C 121.1(3) 2_656 . ?
C6C C5C C6C 117.8(7) . 2_656 ?
N1B C6B C5B 123.4(5) . . ?
N1B C6B H6B 118.3 . . ?
C5B C6B H6B 118.3 . . ?
C5C C6C H6C 120.2 . . ?
C5C C6C C7C 119.6(5) . . ?
C7C C6C H6C 120.2 . . ?
N8B C7B C4B 117.7(5) . . ?
N9B C7B C4B 117.9(5) 7_666 . ?
N9B C7B N8B 124.4(5) 7_666 . ?
C6C C7C H7C 118.7 . . ?
N8C C7C C6C 122.7(5) . . ?
N8C C7C H7C 118.7 . . ?
N9B N8B C7B 117.9(4) . . ?
C7C N8C Co1A 121.1(3) 2_656 1_545 ?
C7C N8C Co1A 121.1(3) . 1_545 ?
C7C N8C C7C 117.7(6) 2_656 . ?
N8B N9B C7B 117.8(4) . 7_666 ?
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 121.2(12) . . ?
C7E C2E C1E 120.7(13) . . ?
C7E C2E C3E 118.1(8) . . ?
C2E C3E H3E 119.0 . . ?
C4E C3E C2E 121.9(8) . . ?
C4E C3E H3E 119.0 . . ?
C3E C4E C5E 117.9(8) . . ?
C3E C4E C8E 121.0(11) . . ?
C5E C4E C8E 121.1(11) . . ?
C4E C5E H5E 119.6 . . ?
C6E C5E C4E 120.7(8) . . ?
C6E C5E H5E 119.6 . . ?
C5E C6E H6E 120.0 . . ?
C7E C6E C5E 120.0(9) . . ?
C7E C6E H6E 120.0 . . ?
C2E C7E C6E 121.5(9) . . ?
C2E C7E H7E 119.3 . . ?
C6E C7E H7E 119.3 . . ?
C4E C8E H8EA 109.5 . . ?
C4E C8E H8EB 109.5 . . ?
C4E 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 2.168(4) . ?
Co1A N1B 2.168(4) 2_656 ?
Co1A N1C 2.203(6) . ?
Co1A N1D 2.080(5) 2_656 ?
Co1A N1D 2.080(5) . ?
Co1A N8C 2.217(6) 1_565 ?
N1B C2B 1.329(6) . ?
N1B C6B 1.334(6) . ?
N1C C2C 1.331(6) 2_656 ?
N1C C2C 1.331(6) . ?
N1D C2D 1.135(6) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.367(7) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.378(7) . ?
C2D S3D 1.615(7) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.375(7) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.366(6) . ?
C4B C5B 1.380(7) . ?
C4B C7B 1.466(7) . ?
C4C C3C 1.366(6) 2_656 ?
C4C C5C 1.490(10) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.368(7) . ?
C5C C6C 1.373(6) . ?
C5C C6C 1.373(6) 2_656 ?
C6B H6B 0.9300 . ?
C6C H6C 0.9300 . ?
C6C C7C 1.378(7) . ?
C7B N8B 1.339(6) . ?
C7B N9B 1.335(6) 7_666 ?
C7C H7C 0.9300 . ?
C7C N8C 1.330(6) . ?
N8B N9B 1.321(6) . ?
N8C Co1A 2.217(6) 1_545 ?
N8C C7C 1.330(6) 2_656 ?
N9B C7B 1.335(6) 7_666 ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1E C2E 1.510(11) . ?
C2E C3E 1.387(11) . ?
C2E C7E 1.350(11) . ?
C3E H3E 0.9300 . ?
C3E C4E 1.364(11) . ?
C4E C5E 1.373(10) . ?
C4E C8E 1.512(10) . ?
C5E H5E 0.9300 . ?
C5E C6E 1.367(11) . ?
C6E H6E 0.9300 . ?
C6E C7E 1.352(11) . ?
C7E H7E 0.9300 . ?
C8E H8EA 0.9600 . ?
C8E H8EB 0.9600 . ?
C8E H8EC 0.9600 . ?
