Ruthenium(II) N-heterocyclic carbene polymer based sensors for detection of predatory drugs like ketamine and scopolamine.
Neole, Nupoor Gopal; Yhobu, Zhoveta; Małecki, Jan Grzegorz; Nagaraju, Doddahalli H.; Budagumpi, Srinivasa; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18330–18345; doi:10.1039/d4dt02389g

data_7717309
_publ_section_title
;
 Ruthenium(II) N-heterocyclic carbene polymer based sensors for detection
 of predatory drugs like ketamine and scopolamine.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18330
_journal_page_last               18345
_journal_paper_doi               10.1039/d4dt02389g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H18 Br2 N10 Ru2'
_chemical_formula_sum            'C20 H18 Br2 N10 Ru2'
_chemical_formula_weight         760.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.204(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2545(14)
_cell_length_b                   15.6065(9)
_cell_length_c                   7.4968(4)
_cell_measurement_reflns_used    4141
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0780
_cell_measurement_theta_min      4.0250
_cell_volume                     2486.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.880
_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    -46.00  69.00   1.00   19.59    --  -10.61  19.00 120.00  115
  2  \w    -98.00 -24.00   1.00   19.59    --  -10.61   0.00 120.00   74
  3  \w     19.00  52.00   1.00   19.59    --   10.76 -99.00-120.00   33
  4  \w      7.00  32.00   1.00   19.59    --   10.76 -99.00 -60.00   25
  5  \w     24.00  49.00   1.00   19.59    --   10.76 -99.00 120.00   25
  6  \w    -26.00  25.00   1.00   19.59    --   10.76  90.00  13.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0295088000
_diffrn_orient_matrix_UB_12      -0.0078362000
_diffrn_orient_matrix_UB_13      0.0412837000
_diffrn_orient_matrix_UB_21      0.0082718000
_diffrn_orient_matrix_UB_22      0.0437055000
_diffrn_orient_matrix_UB_23      -0.0114591000
_diffrn_orient_matrix_UB_31      -0.0132096000
_diffrn_orient_matrix_UB_32      0.0098119000
_diffrn_orient_matrix_UB_33      0.0843006000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10829
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.383
_diffrn_reflns_theta_min         3.769
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack (1983), 1298 Friedel pairs
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5003
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1169P)^2^+3.4495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1942
_reflns_Friedel_coverage         0.659
_reflns_Friedel_fraction_full    0.762
_reflns_Friedel_fraction_max     0.582
_reflns_number_gt                3834
_reflns_number_total             5003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02389g2.cif
_cod_data_source_block           rupn
_cod_depositor_comments          'Adding full bibliography for 7717309.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7717309
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C20 H26 Br1 Cl1 N5 Ru1'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17)
;
_shelx_res_checksum              20364
_shelx_hkl_checksum              75611
_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 1.801
_oxdiff_exptl_absorpt_empirical_full_min 0.741