Regioisomeric monopyridine-functionalized triarylethene: small AIEgens with isomeric effect and an efficient platform for the selective and sensitive detection of Pd2+ and Fe3+
Mukherjee, Atasi; Chakravarty, Manab; New Journal of Chemistry 44 (2020) 6173–6181; doi:10.1039/D0NJ00306A

data_7059412
_publ_section_title
;
 Regioisomeric monopyridine-functionalized triarylethene: small AIEgens
 with isomeric effect and an efficient platform for the selective and
 sensitive detection of Pd2+ and Fe3+
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6173
_journal_page_last               6181
_journal_paper_doi               10.1039/D0NJ00306A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C35 H25 N'
_chemical_formula_sum            'C35 H25 N'
_chemical_formula_weight         459.59
_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             2019-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-14 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.421(2)
_cell_angle_beta                 95.716(2)
_cell_angle_gamma                114.431(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3645(2)
_cell_length_b                   9.8616(2)
_cell_length_c                   29.8334(6)
_cell_measurement_reflns_used    14161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.3810
_cell_measurement_theta_min      4.9290
_cell_volume                     2489.29(10)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_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    -18.00  88.00   0.50    1.38    --    0.00  37.00  90.00  212
  2  \w    -20.00  13.00   0.50    1.38    --    0.00  77.00-150.00   66
  3  \w     44.00  85.00   0.50    1.38    --    0.00  77.00-150.00   82
  4  \w     58.00  89.00   0.50    1.38    --    0.00  37.00-150.00   62
  5  \w    -88.00  12.00   0.50    1.38    --    0.00 -37.00 120.00  200
  6  \w    -32.00   1.00   0.50    1.38    --    0.00 -57.00-150.00   66
  7  \w      2.00  27.00   0.50    1.38    --    0.00  57.00  30.00   50
  8  \w    -73.00 -46.00   0.50    1.38    --    0.00 -57.00-150.00   54
  9  \w     66.00 123.00   0.50    5.54    --  107.20 -30.00  30.00  114
 10  \w     19.00 112.00   0.50    5.54    --  107.20 -61.00  30.00  186
 11  \w     27.00  59.00   0.50    5.54    --  107.20 -30.00  30.00   64
 12  \w     83.00 110.00   0.50    5.54    --  107.20 -82.00 -60.00   54
 13  \w     89.00 128.00   0.50    5.54    --  107.20  30.00 -60.00   78
 14  \w    142.00 195.00   0.50    5.54    --  107.20  30.00 -60.00  106
 15  \w     21.00  75.00   0.50    5.54    --  107.20 -82.00 -30.00  108
 16  \w     80.00 197.00   0.50    5.54    --  107.20  15.00-120.00  234
 17  \w     25.00 140.00   0.50    5.54    --  107.20 -82.00  30.00  230
 18  \w     18.00 126.00   0.50    5.54    --  107.20 -30.00 120.00  216
 19  \w    158.00 197.00   0.50    5.54    --  107.20  15.00 150.00   78
 20  \w     91.00 140.00   0.50    5.54    --  107.20  15.00 150.00   98
 21  \w     24.00  53.00   0.50    5.54    --  107.20 -61.00-120.00   58
 22  \w     71.00  97.00   0.50    5.54    --  107.20 -61.00-120.00   52
 23  \w     45.00 136.00   0.50    5.54    --  107.20 -82.00-180.00  182
 24  \w     21.00  56.00   0.50    5.54    --  107.20 -82.00 -60.00   70
 25  \w     78.00 139.00   0.50    5.54    --  107.20 -82.00-120.00  122
 26  \w     87.00 134.00   0.50    5.54    --  107.20 -82.00  90.00   94
 27  \w     32.00  62.00   0.50    5.54    --  107.20 -82.00-120.00   60
 28  \w     95.00 137.00   0.50    5.54    --  107.20 -82.00 -30.00   84
 29  \w     76.00 125.00   0.50    5.54    --  107.20 -82.00 120.00   98
 30  \w     29.00  88.00   0.50    5.54    --  107.20 -45.00 -60.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0781109000
_diffrn_orient_matrix_UB_12      0.0103619000
_diffrn_orient_matrix_UB_13      0.0486738000
_diffrn_orient_matrix_UB_21      0.0386374000
_diffrn_orient_matrix_UB_22      -0.1327106000
_diffrn_orient_matrix_UB_23      -0.0123285000
_diffrn_orient_matrix_UB_31      0.1598037000
_diffrn_orient_matrix_UB_32      0.1089840000
_diffrn_orient_matrix_UB_33      -0.0136570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28630
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.988
_diffrn_reflns_theta_min         4.480
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78058
_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            white
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             1001
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0673
_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^)+(0.0674P)^2^+2.7906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9379
_reflns_number_total             10468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00306a2.cif
_cod_data_source_block           exp_450_np4py
_cod_depositor_comments
;
 Adding full bibliography for 7059411--7059412.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         947.10
_cod_original_formula_moiety         '2(C35 H25 N)'
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C60.50 H55 N5.50 O5.50'
_cod_database_code               7059412
_shelx_shelxl_version_number     2016/4
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00B(H00B), C00D(H00D), C00F(H00F), C00G(H00G), C00L(H00L),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C014(H014), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020)
;
_shelx_res_checksum              8950
_shelx_fab_checksum              18175
_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 2.225
_oxdiff_exptl_absorpt_empirical_full_min 0.603