Sulfur-hinged L-shaped ligand-based Cd(ii)–organic framework: a fluorescent tool for targeting environmental nitroaromatics
Rani, Nitu; Bhasin, Aman K. K.; Husain, Ahmad; Kumari, Annu; Verma, Reshu; Bhasin, K. K.; Kumar, Girijesh; CrystEngComm 26 (2024) 6719–6728; doi:10.1039/D4CE01050G

data_7249520
_publ_section_title
;
 Sulfur-hinged L-shaped ligand-based Cd(ii)--organic framework: a
 fluorescent tool for targeting environmental nitroaromatics
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6719
_journal_page_last               6728
_journal_paper_doi               10.1039/D4CE01050G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C24 H18 N4 O2 S'
_chemical_formula_sum            'C24 H18 N4 O2 S'
_chemical_formula_weight         426.48
_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
_audit_creation_date             2024-10-02
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-02 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                98.161(2)
_cell_angle_beta                 90.769(2)
_cell_angle_gamma                111.088(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3689(3)
_cell_length_b                   12.8121(3)
_cell_length_c                   18.4744(3)
_cell_measurement_reflns_used    8542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0180
_cell_measurement_theta_min      3.3390
_cell_volume                     2043.11(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.831
_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      5.00  40.00   0.50   15.03    --   -9.79  29.00-115.00   70
  2  \w    -63.00  -2.00   0.50   15.03    --   -9.79 -29.00  83.00  122
  3  \w     15.00  40.00   0.50   15.03    --   10.07  29.00-115.00   50
  4  \w    -43.00 -18.00   0.50   15.03    --   10.07 -29.00  83.00   50
  5  \w     25.00  54.00   0.50   15.03    --   -9.79  57.00   0.00   58
  6  \w    -17.00   8.00   0.50   15.03    --   -9.79  57.00   0.00   50
  7  \w    -74.00  15.00   0.50   15.03    --   -9.79 -77.00-120.00  178
  8  \w    -73.00 -39.00   0.50   15.03    --   -9.79 -57.00-120.00   68
  9  \w      2.00  42.00   0.50   15.03    --   10.07 -99.00  30.00   80
 10  \w      8.00  73.00   0.50   15.03    --   10.07  57.00  90.00  130
 11  \w      3.00  55.00   0.50   15.03    --   10.07-125.00 150.00  104
 12  \w     24.00  56.00   0.50   15.03    --   10.07-125.00   0.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145989000
_diffrn_orient_matrix_UB_12      0.0253878000
_diffrn_orient_matrix_UB_13      -0.0295568000
_diffrn_orient_matrix_UB_21      -0.0187654000
_diffrn_orient_matrix_UB_22      -0.0523200000
_diffrn_orient_matrix_UB_23      -0.0238060000
_diffrn_orient_matrix_UB_31      -0.0777881000
_diffrn_orient_matrix_UB_32      -0.0151022000
_diffrn_orient_matrix_UB_33      0.0084508000
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19420
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.389
_diffrn_reflns_theta_min         3.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0669P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5229
_reflns_number_total             7699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01050g2.cif
_cod_data_source_block           kkb-co
_cod_depositor_comments
'Adding full bibliography for 7249519--7249520.cif.'
_cod_database_code               7249520
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H N O Co'
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.958
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N6(H6), C33(H33), C38(H38), C32(H32), C41(H41), C45(H45), C35(H35),
 C36(H36), C42(H42), C48(H48), C39(H39), C47(H47), C46(H46), C27(H27), C26(H26),
  C29(H29), C25(H25), N3(H3), N2(H2), C9(H9), C8(H8), C11(H11), C24(H24),
 C18(H18), C14(H14), C12(H12), C15(H15), C17(H17), C21(H21), C23(H23), C2(H2A),
 C22(H22), C1(H1), C4(H4), C5(H5)
;
_shelx_res_checksum              399
_shelx_hkl_checksum              83813
_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.644