A multifunctional [CdI4]2−·[H2Bimb]2+ complex to probe high performance photocatalytic degradation of methyl violet and fluorescent detection of Cr2O72− and Hg2+ ions
Somnath,; Ahmad, Musheer; Siddiqui, Kafeel Ahmad; New Journal of Chemistry 47 (2023) 342–361; doi:10.1039/D2NJ04957K

data_7062086
_publ_section_title
;
 A multifunctional [CdI4]2&#x2212;&#x00B7;[H2Bimb]2+ complex to probe high
 performance photocatalytic degradation of methyl violet and fluorescent
 detection of Cr2O72&#x2212; and Hg2+ ions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              342
_journal_page_last               361
_journal_paper_doi               10.1039/D2NJ04957K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'Cd I4, C14 H16 N4'
_chemical_formula_sum            'C14 H16 Cd I4 N4'
_chemical_formula_weight         860.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                86.422(12)
_cell_angle_beta                 80.972(9)
_cell_angle_gamma                73.540(12)
_cell_formula_units_Z            2
_cell_length_a                   9.827(2)
_cell_length_b                   10.722(3)
_cell_length_c                   10.954(3)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.19
_cell_measurement_theta_min      2.90
_cell_volume                     1093.0(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16942
_diffrn_reflns_theta_full        25.0473
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.651
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1329 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.4433.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.6139
_exptl_crystal_description       block
_exptl_crystal_F_000             771.3712
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.2662
_refine_diff_density_min         -2.3296
_refine_diff_density_rms         0.3335
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             7.6328
_refine_ls_goodness_of_fit_ref   1.0425
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0425
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+9.7271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3664
_reflns_number_total             3853
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj04957k2.cif
_cod_data_source_block           N82
_cod_depositor_comments          'Adding full bibliography for 7062086.cif.'
_cod_database_code               7062086
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N2)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C4(H4a,H4b)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C6(H6), C7(H7), N4(H4), N1(H1), C12(H12), C14(H14), C1(H1a),
  C13(H13), C3(H3), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'