An unprecedented pyridine-based dinuclear mixed-valent Re<sup>I/VII</sup> oxo-bridged complex: a solvatochromic and AIE-active probe for nanomolar detection of picric acid and trinitrotoluene.
Mukherjee, Atasi; Bhattacharya, Suman; Chakravarty, Manab; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9144–9157; doi:10.1039/d1dt01002f

data_7707456
_publ_section_title
;
 An unprecedented pyridine-based dinuclear mixed-valent Re<sup>I/VII</sup>
 oxo-bridged complex: a solvatochromic and AIE-active probe for nanomolar
 detection of picric acid and trinitrotoluene.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9144
_journal_page_last               9157
_journal_paper_doi               10.1039/d1dt01002f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C28 H21 N O'
_chemical_formula_sum            'C28 H21 N O'
_chemical_formula_weight         387.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-05
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                79.212(2)
_cell_angle_beta                 70.852(2)
_cell_angle_gamma                71.280(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8676(2)
_cell_length_b                   9.3703(3)
_cell_length_c                   13.3026(3)
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2370
_cell_measurement_theta_min      5.5260
_cell_volume                     984.80(5)
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_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    -89.00 -28.00   0.50    1.22    --    0.00 -19.00-180.00  122
  2  \w    -87.00 -39.00   0.50    1.22    --    0.00 -77.00 -60.00   96
  3  \w    -34.00  11.00   0.50    1.22    --    0.00 -77.00 -60.00   90
  4  \w    -16.00   9.00   0.50    1.22    --    0.00 -37.00 -60.00   50
  5  \w    -14.00  13.00   0.50    1.22    --    0.00 -19.00-180.00   54
  6  \w     49.00  87.00   0.50    1.22    --    0.00  57.00 150.00   76
  7  \w    -87.00 -62.00   0.50    1.22    --    0.00 -37.00 -60.00   50
  8  \w    -23.00  14.00   0.50    1.22    --    0.00  57.00 150.00   74
  9  \w     25.00 140.00   0.50    4.92    --  107.20 -82.00  30.00  230
 10  \w     90.00 124.00   0.50    4.92    --  107.20 -61.00-150.00   68
 11  \w     49.00 132.00   0.50    4.92    --  107.20 -82.00 -60.00  166
 12  \w     88.00 197.00   0.50    4.92    --  107.20  30.00   0.00  218
 13  \w     59.00  85.00   0.50    4.92    --  107.20 -77.00 -30.00   52
 14  \w     25.00 136.00   0.50    4.92    --  107.20 -82.00-180.00  222
 15  \w     48.00  80.00   0.50    4.92    --  107.20 -30.00  30.00   64
 16  \w     82.00 177.00   0.50    4.92    --  107.20  15.00 -30.00  190
 17  \w     28.00 120.00   0.50    4.92    --  107.20 -45.00  30.00  184
 18  \w    163.00 197.00   0.50    4.92    --  107.20  45.00  60.00   68
 19  \w    106.00 160.00   0.50    4.92    --  107.20  45.00  60.00  108
 20  \w     86.00 111.00   0.50    4.92    --  107.20 -30.00  30.00   50
 21  \w     25.00 103.00   0.50    4.92    --  107.20 -61.00-180.00  156
 22  \w    111.00 138.00   0.50    4.92    --  107.20 -77.00 -30.00   54
 23  \w     97.00 194.00   0.50    4.92    --  107.20  45.00  30.00  194
 24  \w     78.00 103.00   0.50    4.92    --  107.20 -82.00  60.00   50
 25  \w     68.00  98.00   0.50    4.92    --  107.20 -82.00 122.59   60
;
_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      -0.0239497000
_diffrn_orient_matrix_UB_12      0.1676746000
_diffrn_orient_matrix_UB_13      -0.0433637000
_diffrn_orient_matrix_UB_21      -0.1252410000
_diffrn_orient_matrix_UB_22      0.0474856000
_diffrn_orient_matrix_UB_23      0.1080815000
_diffrn_orient_matrix_UB_31      0.1429389000
_diffrn_orient_matrix_UB_32      0.0043643000
_diffrn_orient_matrix_UB_33      0.0399220000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10064
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.804
_diffrn_reflns_theta_min         5.005
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84066
_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            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0665P)^2^+0.1934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3736
_reflns_number_total             4123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01002f2.cif
_cod_data_source_block           exp_537_atasi-an-ome-4py
_cod_depositor_comments
'Adding full bibliography for 7707456--7707457.cif.'
_cod_database_code               7707456
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.838
_reflns_odcompleteness_completeness 99.51
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U)
2.b Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00D)
;
_shelx_res_checksum              72443
_shelx_hkl_checksum              88860
_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 3.146
_oxdiff_exptl_absorpt_empirical_full_min 0.562