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_7249519
_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         'C32 H22 Cd N5 O9 S, 2[C4H9NO]'
_chemical_formula_sum            'C40 H40 Cd N7 O11 S'
_chemical_formula_weight         939.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-16 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.014(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.8579(8)
_cell_length_b                   9.96330(10)
_cell_length_c                   28.3070(6)
_cell_measurement_reflns_used    34729
_cell_measurement_temperature    220(80)
_cell_measurement_theta_max      27.2200
_cell_measurement_theta_min      3.3160
_cell_volume                     10094.6(3)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220(80)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_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    -52.00 -21.00   0.50   12.00    --   -9.79 126.00  33.00   62
  2  \w    -44.00 -14.00   0.50   12.00    --   -9.79 146.00-159.00   60
  3  \w     19.00  44.00   0.50   12.00    --   10.07-146.00 148.00   50
  4  \w     29.00  59.00   0.50   12.00    --   10.07-126.00 -44.00   60
  5  \w      4.00  30.00   0.50   12.00    --   -9.79  38.00 150.00   52
  6  \w    -80.00   1.00   0.50   12.00    --   -9.79 -19.00 -30.00  162
  7  \w      4.00  30.00   0.50   12.00    --   -9.79  38.00-150.00   52
  8  \w    -56.00 -31.00   0.50   12.00    --   -9.79 125.00 -60.00   50
  9  \w    -22.00   3.00   0.50   12.00    --   -9.79  38.00 150.00   50
 10  \w    -69.00   4.00   0.50   12.00    --   -9.79 -38.00 -90.00  146
 11  \w    -26.00  -1.00   0.50   12.00    --   -9.79 -38.00 120.00   50
 12  \w    -35.00  -2.00   0.50   12.00    --   10.07 124.00  39.45   66
 13  \w     -7.00  35.00   0.50   12.00    --   10.07 -99.00  60.00   84
 14  \w     -6.00  73.00   0.50   12.00    --   10.07  57.00-120.00  158
 15  \w      3.00  58.00   0.50   12.00    --   10.07-125.00-180.00  110
 16  \w    -33.00  -2.00   0.50   12.00    --   10.07 124.00-102.66   62
 17  \w    -30.00  -5.00   0.50   12.00    --   10.07 121.00-164.24   50
 18  \w    -58.00   3.00   0.50   12.00    --   10.07 -19.00  60.00  122
 19  \w     -2.00  38.00   0.50   12.00    --   10.07  19.00-120.00   80
;
_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      0.0066900000
_diffrn_orient_matrix_UB_12      0.0040678000
_diffrn_orient_matrix_UB_13      -0.0206322000
_diffrn_orient_matrix_UB_21      -0.0183632000
_diffrn_orient_matrix_UB_22      -0.0110955000
_diffrn_orient_matrix_UB_23      -0.0165868000
_diffrn_orient_matrix_UB_31      -0.0032704000
_diffrn_orient_matrix_UB_32      0.0702008000
_diffrn_orient_matrix_UB_33      -0.0014061000
_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  0.0624
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            68409
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         3.124
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57767
_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_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.086
_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     434
_refine_ls_number_reflns         10864
_refine_ls_number_restraints     495
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0685P)^2^+13.2197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8330
_reflns_number_total             10864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01050g2.cif
_cod_data_source_block           kkb-nrblcdi2
_cod_depositor_comments
'Adding full bibliography for 7249519--7249520.cif.'
_cod_original_cell_volume        10094.5(3)
_cod_database_code               7249519
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Cd C H N O'
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.925
_reflns_odcompleteness_completeness 96.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C3(H3), C5(H5), C30(H30), C31(H31), C23(H23), C13(H13),
 C19(H19), C29(H29), C32(H32), C16(H16), C20(H20), C17(H17), C12(H12), C22(H22),
  C9(H9), C26(H26), C25(H25), C10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              91833
_shelx_hkl_checksum              18595
_shelx_fab_checksum              38437
_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 1.443
_oxdiff_exptl_absorpt_empirical_full_min 0.756