Crystal engineering of a rectangular sql coordination network to enable xylenes selectivity over ethylbenzene
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; Chemical Science  (2020) –; doi:10.1039/D0SC02123G

data_1558320
_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 Co N10 S2'
_chemical_formula_sum            'C24 H16 Co N10 S2'
_chemical_formula_weight         567.52
_chemical_name_common            sql-1,3-Co-NCS
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 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                 106.365(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1578(19)
_cell_length_b                   11.4859(18)
_cell_length_c                   14.985(3)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      52.44
_cell_measurement_theta_min      3.85
_cell_volume                     1677.5(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2551
_diffrn_reflns_av_unetI/netI     0.1707
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12368
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.958
_diffrn_reflns_theta_max         53.958
_diffrn_reflns_theta_min         3.848
_exptl_absorpt_coefficient_mu    5.394
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1682 before and 0.1057 after correction. The Ratio of minimum to maximum transmission is 0.7126. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1971
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.1287
_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/[\s^2^(Fo^2^)+(0.1982P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3214
_refine_ls_wR_factor_ref         0.3547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1006
_reflns_number_total             1971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02123g2.cif
_cod_data_source_block           sql-1_3-Co-NCS
_cod_database_code               1558320
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2C'-C3C'
 1.39 with sigma of 0.02
 C2C-C3C
 1.39 with sigma of 0.02
 C3C'-C4C
 1.39 with sigma of 0.02
 C4C-C3C
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1C \\sim C2C \\sim C3C \\sim C4C \\sim C5C \\sim C6C \\sim C7C \\sim N8C:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N1C \\sim C2C \\sim C2C' \\sim C3C \\sim C3C' \\sim C4C \\sim C5C \\sim C6C
\\sim C7C \\sim N8C: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
 Sof(C2C')=Sof(H2C')=Sof(C3C')=Sof(H3C')=1-FVAR(1)
 Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C5B(H5B), C3B(H3B), C2B(H2B), C2C(H2C), C2C'(H2C'), C3C(H3C),
 C3C'(H3C'), C6C(H6C), C7C(H7C)
5.b Fitted hexagon refined as free rotating group:
 N1B(C6B,C5B,C4B,C3B,C2B)
;
_shelx_res_checksum              98378
_shelx_fab_checksum              92144
_olex2_submission_special_instructions 'No special instructions were received'