Thiophenol-spaced 2D coordination polymers with extraordinary alkali resistance and efficient photothermal conversion.
Hou, Qin; Chen, Li-Jun; He, Jing; Chen, Er-Xia; Wang, Bo; Zhou, Xuechou; Dai, Yumei; He, Liang; Lin, Qipu; Chemical communications (Cambridge, England) 59 (2023) 7072–7075; doi:10.1039/d3cc00778b

data_7131647
_publ_section_title
;
 Thiophenol-spaced 2D coordination polymers with extraordinary alkali
 resistance and efficient photothermal conversion.
;
_journal_issue                   46
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7072
_journal_page_last               7075
_journal_paper_doi               10.1039/d3cc00778b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C24 H16 Co S6, 2(C9 H17 N2)'
_chemical_formula_sum            'C42 H50 Co N4 S6'
_chemical_formula_weight         862.22
_chemical_name_systematic        '[Co(TBT)2]n'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.574(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9834(3)
_cell_length_b                   16.3415(2)
_cell_length_c                   17.0437(3)
_cell_measurement_reflns_used    36308
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.5430
_cell_measurement_theta_min      2.6480
_cell_volume                     4230.50(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9866
_diffrn_measured_fraction_theta_max 0.9866
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     87.00 112.00   0.50    0.13    --   73.53 131.00  58.00   50
  2  \w     73.00 110.00   0.50    0.13    --   73.53 138.00-126.00   74
  3  \w    104.00 136.00   0.50    0.13    --   73.53 125.00-180.00   64
  4  \w     53.00 147.00   0.50    0.13    --   73.53  77.00-120.00  188
  5  \w      5.00  70.00   0.50    0.13    --   73.53 -38.00-180.00  130
  6  \w      2.00  96.00   0.50    0.13    --   73.53 -77.00   0.00  188
  7  \w      4.00  82.00   0.50    0.13    --   73.53 -57.00 150.00  156
  8  \w      1.00  92.00   0.50    0.13    --   73.53 -77.00 150.00  182
  9  \w     54.00 118.00   0.50    0.13    --   73.53-138.00 172.00  128
 10  \w     25.00  62.00   0.50    0.13    --   73.53-131.00 -12.00   74
 11  \w     66.00 116.00   0.50    0.13    --   73.53-131.00 -12.00  100
 12  \w     38.00 105.00   0.50    0.13    --   73.53 -99.00   0.00  134
 13  \w      1.00  33.00   0.50    0.13    --   73.53 -99.00   0.00   64
 14  \w     -8.00  21.00   0.50    0.05    --   -0.62  38.00-180.00   58
 15  \w     12.00  38.00   0.50    0.05    --   -0.62  38.00-150.00   52
 16  \w     43.00  69.00   0.50    0.05    --   -0.62  38.00-180.00   52
 17  \w    -15.00  72.00   0.50    0.05    --   -0.62  57.00   0.00  174
 18  \w    -90.00 -32.00   0.50    0.13    --  -74.78  77.00 -30.00  116
 19  \w   -111.00 -71.00   0.50    0.13    --  -74.78 138.00-126.00   80
 20  \w    -92.00 -29.00   0.50    0.13    --  -74.78 131.00  58.00  126
 21  \w    -86.00 -61.00   0.50    0.13    --  -74.78 -38.00-150.00   50
 22  \w   -148.00-104.00   0.50    0.13    --  -74.78 -38.00-150.00   88
 23  \w    -74.00  11.00   0.50    0.05    --   -0.62 -38.00-150.00  170
 24  \w   -144.00 -65.00   0.50    0.13    --  -74.78 -57.00   0.00  158
 25  \w   -137.00-112.00   0.50    0.13    --  -74.78 -99.00 -60.00   50
 26  \w   -139.00 -84.00   0.50    0.13    --  -74.78-125.00 -60.00  110
 27  \w   -101.00 -76.00   0.50    0.13    --  -74.78-131.00 -12.00   50
 28  \w   -115.00 -79.00   0.50    0.13    --  -74.78-138.00 172.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0208472000
_diffrn_orient_matrix_UB_12      -0.0755295000
_diffrn_orient_matrix_UB_13      0.0334446000
_diffrn_orient_matrix_UB_21      -0.0450216000
_diffrn_orient_matrix_UB_22      -0.0317150000
_diffrn_orient_matrix_UB_23      -0.0804186000
_diffrn_orient_matrix_UB_31      0.0729001000
_diffrn_orient_matrix_UB_32      0.0019687000
_diffrn_orient_matrix_UB_33      -0.0116398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62691
_diffrn_reflns_theta_full        27.5554
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.3536
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1816.8299
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4089
_refine_diff_density_min         -0.6792
_refine_diff_density_rms         0.0733
_refine_ls_d_res_high            0.7682
_refine_ls_d_res_low             14.4732
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0518
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0018
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+5.4342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -22
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -11
_reflns_number_gt                8941
_reflns_number_total             9638
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc00778b2.cif
_cod_data_source_block           A
_cod_depositor_comments
'Adding full bibliography for 7131647--7131649.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7131647
_diffrn_oxdiff_digest_frames
;
0140580ec85c71b66a45bbe8b3eef4e3f502938696e
;
_diffrn_oxdiff_digest_hkl
;
0109102c8dc95e743887d5df9b8081a7409218
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00Z(H00d,H00e), C013(H01a,H01c), C015(H01d,H01e), C01A(H01t,H01u), C01C(H01v,
 H01w), C01E(H01x,H01y)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C010(H010), C012(H012), C014(H014), C018(H018), C01B(H01B),
 C01D(H01i), C01F(H01j)
2.c Idealised Me refined as rotating group:
 C00U(H00a,H00b,H00c), C016(H01n,H01o,H01p), C017(H01f,H01g,H01h), C019(H01q,
 H01r,H01s), C01G(H01k,H01l,H01m), C01H(H01z,H,Ha)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.182
_oxdiff_exptl_absorpt_empirical_full_min 0.601