Exploring Colorimetric Real-Time Sensing Behavior of a Newly Designed CT Complex toward Nitrobenzene and Co<sup>2+</sup>: Spectrophotometric, DFT/TD-DFT, and Mechanistic Insights.
Khan, Ishaat M.; Shakya, Sonam; ACS omega 4 (2019) 9983–9995; doi:10.1021/acsomega.9b01314

data_4515143
_publ_section_title
;
 Exploring Colorimetric Real-Time Sensing Behavior of a Newly Designed CT
 Complex toward Nitrobenzene and Co<sup>2+</sup>: Spectrophotometric,
 DFT/TD-DFT, and Mechanistic Insights.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              9983
_journal_page_last               9995
_journal_paper_doi               10.1021/acsomega.9b01314
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C6 H3 N3 O7, C3 H4 N2, 0.5(H2 O)'
_chemical_formula_sum            'C9 H8 N5 O7.5'
_chemical_formula_weight         306.19
_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
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_cell_angle_alpha                97.711(3)
_cell_angle_beta                 101.915(3)
_cell_angle_gamma                92.365(4)
_cell_formula_units_Z            4
_cell_length_a                   7.7171(6)
_cell_length_b                   12.0362(9)
_cell_length_c                   13.6112(10)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.47
_cell_volume                     1222.74(16)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SIR97 (Burla et al.,  2007)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21900
_diffrn_reflns_theta_full        25.2498
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_density_diffrn    1.6632
_exptl_crystal_description       block
_exptl_crystal_F_000             628.4466
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.9520
_refine_diff_density_min         -0.5976
_refine_diff_density_rms         0.1086
_refine_ls_d_res_high            0.8331
_refine_ls_d_res_low             13.1753
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0586
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0586
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.0038
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1640P)^2^+1.1120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2515
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3678
_reflns_number_total             4405
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ao9b01314_si_002.cif
_cod_data_source_block           ups3339mushir_ppa2_0m
_cod_depositor_comments
;

2020-07-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C6 H3 N3 O7), 2(C3 H4 N2), H2 O'
_cod_original_formula_sum        'C18 H16 N10 O15'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     612.39
_cod_database_code               4515143
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C5(H5), C16(H16), C3(H3), C9(H9), N7(H7), C14(H14),
 C17(H17), C18(H18), C2T(H2T), N10(H10)
2.c Tetrahedral OH refined with riding coordinates:
 O8(H8), O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'