Visible light sensing of ions by a cynoquinoxaline 1,4-dioxide-based probe and its applications
Choudhary, Savita; Nandikolla, Adinarayana; Shukla, Adarash Kumar; Chandrasekhar, K. V. G.; Bhattacharya, Anupam; Dalton Transactions  (2023) –; doi:10.1039/D2DT04143J

data_7712278
_publ_section_title
;
 Visible light sensing of ions by a cynoquinoxaline 1,4-dioxide-based
 probe and its applications
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT04143J
_journal_year                    2023
_chemical_formula_moiety         'C9 H6 N4 O2'
_chemical_formula_sum            'C9 H6 N4 O2'
_chemical_formula_weight         202.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.712(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.89130(10)
_cell_length_b                   9.7299(2)
_cell_length_c                   17.6911(4)
_cell_measurement_reflns_used    2589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.2050
_cell_measurement_theta_min      5.2260
_cell_volume                     837.77(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_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    -28.00  52.00   0.50    1.26    --    0.00  77.00 -90.00  160
  2  \w    -19.00   6.00   0.50    1.26    --    0.00 -37.00 -60.00   50
  3  \w    -86.00 -32.00   0.50    1.26    --    0.00 -37.00 -60.00  108
  4  \w     92.00 165.00   0.50    5.05    --  107.20  30.00  90.00  146
  5  \w     39.00  73.00   0.50    5.05    --  107.20 -82.00 -30.00   68
  6  \w     65.00 132.00   0.50    5.05    --  107.20 -82.00-120.00  134
  7  \w     18.00 125.00   0.50    5.05    --  107.20 -82.00  30.00  214
  8  \w     18.00  90.00   0.50    5.05    --  107.20 -15.00 -90.00  144
  9  \w     99.00 130.00   0.50    5.05    --  107.20 -15.00 -90.00   62
 10  \w     85.00 124.00   0.50    5.05    --  107.20 -61.00  30.00   78
 11  \w     23.00  85.00   0.50    5.05    --  107.20 -45.00 150.00  124
 12  \w     94.00 119.00   0.50    5.05    --  107.20 -82.00 -30.00   50
 13  \w     90.00 131.00   0.50    5.05    --  107.20  30.00 150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1766469000
_diffrn_orient_matrix_UB_12      -0.1124407000
_diffrn_orient_matrix_UB_13      0.0422601000
_diffrn_orient_matrix_UB_21      -0.1739619000
_diffrn_orient_matrix_UB_22      -0.1114600000
_diffrn_orient_matrix_UB_23      -0.0439074000
_diffrn_orient_matrix_UB_31      0.1967447000
_diffrn_orient_matrix_UB_32      0.0024379000
_diffrn_orient_matrix_UB_33      -0.0628093000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4265
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.541
_diffrn_reflns_theta_min         5.025
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0620P)^2^+0.1910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1588
_reflns_number_total             1751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04143j2.cif
_cod_data_source_block           exp_1179_2nh-nh2
_cod_database_code               7712278
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.824
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C2C(H2C), C3C(H3C), C4C(H4C)
2.b Idealised tetrahedral OH refined as rotating group:
 N3N(H3NA)
;
_shelx_res_checksum              91989
_shelx_hkl_checksum              44385
_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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.710