Exploratory studies on azido-bridged complexes (Ni<sup>2+</sup> and Mn<sup>2+</sup>) as dual colourimetric chemosensors for S<sup>2-</sup> and Ag<sup>+</sup>: combined experimental and theoretical outcomes with real field applications.
Pandit, Nithun Ranjan; Bej, Sourav; Mondal, Ananya; Ghosh, Meenakshi; Kostakis, George E.; Powell, Annie K.; Banerjee, Priyabrata; Biswas, Biplab; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13090–13099; doi:10.1039/d0dt02846k

data_7705225
_publ_section_title
;
 Exploratory studies on azido-bridged complexes (Ni<sup>2+</sup> and
 Mn<sup>2+</sup>) as dual colourimetric chemosensors for S<sup>2-</sup>
 and Ag<sup>+</sup>: combined experimental and theoretical outcomes with
 real field applications.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13090
_journal_page_last               13099
_journal_paper_doi               10.1039/d0dt02846k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C20 H28 N16 Ni2 O2, 2(C3 H7 N O)'
_chemical_formula_sum            'C26 H42 N18 Ni2 O4'
_chemical_formula_weight         788.19
_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
_audit_creation_date             2020-02-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-03 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.008(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6224(9)
_cell_length_b                   16.354(2)
_cell_length_c                   10.1679(10)
_cell_measurement_reflns_used    2772
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      1.80
_cell_volume                     1875.2(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9067
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.645
_diffrn_reflns_theta_min         2.491
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.8657
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0212P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2100
_reflns_number_total             3513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02846k2.cif
_cod_data_source_block           bi43fin
_cod_depositor_comments
'Adding full bibliography for 7705224--7705225.cif.'
_cod_database_code               7705225
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.866
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C6(H6), C11(H11)
;
_shelx_res_checksum              69578
_olex2_submission_special_instructions 'No special instructions were received'