A 2D Dy-based metal-organic framework derived from benzothiadiazole: structure and photocatalytic properties.
Zhu, Jing; Hua, Lin; Zhang, Yumeng; Wu, Hongying; Zheng, Fuwei; Shen, Hongyan; Gong, Haiyan; Yang, Liu; Jiang, Aiyun; Dalton transactions (Cambridge, England : 2003) 52 (2023) 4058–4062; doi:10.1039/d2dt03606a

data_7712310
_publ_section_title
;
 A 2D Dy-based metal-organic framework derived from benzothiadiazole:
 structure and photocatalytic properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4058
_journal_page_last               4062
_journal_paper_doi               10.1039/d2dt03606a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C40 H20 Dy N4 O8 S2, C2 H8 N'
_chemical_formula_sum            'C42 H28 Dy N5 O8 S2'
_chemical_formula_weight         957.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-12 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.0820(10)
_cell_angle_beta                 101.8790(10)
_cell_angle_gamma                91.5980(10)
_cell_formula_units_Z            2
_cell_length_a                   7.74310(10)
_cell_length_b                   13.8979(2)
_cell_length_c                   18.5548(2)
_cell_measurement_reflns_used    21834
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.5490
_cell_measurement_theta_min      2.1940
_cell_volume                     1879.65(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 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 0.976
_diffrn_measured_fraction_theta_max 1.000
_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     88.00 145.00   0.50    0.10    --   72.59  57.00-120.00  114
  2  \w    107.00 146.00   0.50    0.10    --   72.59  57.00-180.00   78
  3  \w     57.00  96.00   0.50    0.10    --   72.59  57.00-180.00   78
  4  \w     89.00 115.00   0.50    0.10    --   72.59  38.00-120.00   52
  5  \w    -98.00  -9.00   0.50    0.10    --  -75.09  77.00  60.00  178
  6  \w    -90.00  -5.00   0.50    0.10    --  -75.09  57.00  60.00  170
  7  \w    -16.00  74.00   0.50    0.05    --   -1.25  19.00  90.00  180
  8  \w    -84.00 -59.00   0.50    0.10    --  -75.09  19.00-120.00   50
  9  \w     -6.00  26.00   0.50    0.05    --   -1.25  57.00-180.00   64
 10  \w     27.00  56.00   0.50    0.05    --   -1.25  57.00-180.00   58
 11  \w    -17.00  66.00   0.50    0.05    --   -1.25  19.00-180.00  166
 12  \w     96.00 122.00   0.50    0.10    --   72.59 122.00-116.00   52
 13  \w     79.00 144.00   0.50    0.10    --   72.59 125.00 -90.00  130
 14  \w     62.00 145.00   0.50    0.10    --   72.59 150.00  45.00  166
 15  \w     16.00  70.00   0.50    0.10    --   72.59 -19.00 -60.00  108
 16  \w     99.00 129.00   0.50    0.10    --   72.59-150.00   0.00   60
 17  \w     60.00  86.00   0.50    0.10    --   72.59-122.00 162.00   52
 18  \w      9.00  96.00   0.50    0.10    --   72.59 -77.00-180.00  174
 19  \w     30.00  89.00   0.50    0.10    --   72.59 -57.00-180.00  118
 20  \w   -136.00 -59.00   0.50    0.10    --  -75.09 -57.00 -60.00  154
 21  \w   -128.00-102.00   0.50    0.10    --  -75.09-125.00-150.00   52
 22  \w   -129.00-104.00   0.50    0.10    --  -75.09-150.00   0.00   50
 23  \w   -114.00 -89.00   0.50    0.10    --  -75.09-122.00 162.00   50
 24  \w   -143.00 -88.00   0.50    0.10    --  -75.09 -99.00 120.00  110
 25  \w    -94.00 -51.00   0.50    0.10    --  -75.09 122.00-116.00   86
 26  \w   -118.00 -49.00   0.50    0.10    --  -75.09 150.00  45.00  138
 27  \w   -111.00 -20.00   0.50    0.10    --  -75.09 125.00  60.00  182
;
_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      0.0447324000
_diffrn_orient_matrix_UB_12      0.0921290000
_diffrn_orient_matrix_UB_13      0.0472121000
_diffrn_orient_matrix_UB_21      -0.0250119000
_diffrn_orient_matrix_UB_22      0.0381243000
_diffrn_orient_matrix_UB_23      -0.0602638000
_diffrn_orient_matrix_UB_31      -0.1698338000
_diffrn_orient_matrix_UB_32      0.0096327000
_diffrn_orient_matrix_UB_33      0.0036352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24315
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         52.925
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    11.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_refine_diff_density_max         3.307
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0683P)^2^+4.5366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6400
_reflns_number_total             6637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03606a2.cif
_cod_data_source_block           m1
_cod_depositor_comments          'Adding full bibliography for 7712310.cif.'
_cod_original_cell_volume        1879.64(4)
_cod_database_code               7712310
_shelxl_version_number           2014-1
_reflns_odcompleteness_completeness 100.00
_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 N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C37(H37), C4(H4), C23(H23), C38(H38), C26(H26), C35(H35), C36(H36),
 C17(H17), C25(H25), C6(H6), C24(H24), C11(H11), C16(H16), C5(H5), C31(H31),
 C3(H3), C9(H9), C15(H15), C29(H29)
2.c Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C41(H41a,H41b,H41c)
;
_shelx_res_checksum              57264
_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 2.684
_oxdiff_exptl_absorpt_empirical_full_min 0.512