Sulfur heteroatom-based MOFs with long-lasting room-temperature phosphorescence and high photoelectric response.
Yang, Xiao-Gang; Zhai, Zhi-Min; Liu, Xin-Yi; Li, Jin-Yao; Li, Fei-Fei; Ma, Lu-Fang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 598–602; doi:10.1039/c9dt04046c

data_7703085
_publ_section_title
;
 Sulfur heteroatom-based MOFs with long-lasting room-temperature
 phosphorescence and high photoelectric response.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              598
_journal_page_last               602
_journal_paper_doi               10.1039/c9dt04046c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C16 H10 N2 O4 S2 Zn'
_chemical_formula_sum            'C16 H10 N2 O4 S2 Zn'
_chemical_formula_weight         423.75
_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             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-09 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.392(6)
_cell_angle_beta                 99.731(5)
_cell_angle_gamma                92.961(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9030(4)
_cell_length_b                   10.0174(7)
_cell_length_c                   10.5515(8)
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6000
_cell_measurement_theta_min      4.0490
_cell_volume                     797.33(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.827
_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    -69.00  -7.00   1.00    5.00    --  -13.80 -57.00 120.00   62
  2  \w    -19.00  23.00   1.00    5.00    --  -13.80 -99.00-120.00   42
  3  \w     -2.00  81.00   1.00    5.00    --   14.82  57.00  60.00   83
  4  \w     37.00  87.00   1.00    5.00    --   14.82 178.00 -60.00   50
  5  \w     27.00  54.00   1.00    5.00    --   14.82  57.00 120.00   27
  6  \w    -53.00  40.00   1.00    5.00    --   14.82 -77.00 -60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0184264000
_diffrn_orient_matrix_UB_12      -0.0524053000
_diffrn_orient_matrix_UB_13      0.0340132000
_diffrn_orient_matrix_UB_21      0.0887135000
_diffrn_orient_matrix_UB_22      0.0243619000
_diffrn_orient_matrix_UB_23      0.0148977000
_diffrn_orient_matrix_UB_31      -0.0125526000
_diffrn_orient_matrix_UB_32      0.0447872000
_diffrn_orient_matrix_UB_33      0.0597318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6192
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         3.250
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.4273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2853
_reflns_number_total             3305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04046c2.cif
_cod_data_source_block           y1003
_cod_depositor_comments
'Adding full bibliography for 7703084--7703085.cif.'
_cod_original_cell_volume        797.33(9)
_cod_database_code               7703085
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1O1S1Zn1
_shelx_estimated_absorpt_t_max   0.689
_shelx_estimated_absorpt_t_min   0.658
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_shelx_res_checksum              71749
_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 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.716