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_7059411
_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         459.56
_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             2019-10-18
_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                90.747(3)
_cell_angle_beta                 91.108(3)
_cell_angle_gamma                106.582(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6570(2)
_cell_length_b                   10.3364(3)
_cell_length_c                   15.7530(6)
_cell_measurement_reflns_used    5396
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.6300
_cell_measurement_theta_min      3.7290
_cell_volume                     1194.49(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.884
_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      5.00  87.00   0.50   35.00    --    0.00  57.00 -60.00  164
  2  \w    -21.00  17.00   0.50   35.00    --    0.00 -19.00-120.00   76
  3  \w    -15.00  83.00   0.50   35.00    --    0.00  37.00  60.00  196
  4  \w     13.00  69.00   0.50   35.00    --    0.00  37.00 150.00  112
  5  \w    -11.00  84.00   0.50   35.00    --    0.00  37.00-150.00  190
  6  \w    -88.00 -50.00   0.50   35.00    --    0.00 -77.00 120.00   76
;
_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      0.0127020000
_diffrn_orient_matrix_UB_12      0.0124721000
_diffrn_orient_matrix_UB_13      0.0443983000
_diffrn_orient_matrix_UB_21      -0.0141914000
_diffrn_orient_matrix_UB_22      -0.0699765000
_diffrn_orient_matrix_UB_23      0.0065385000
_diffrn_orient_matrix_UB_31      0.0947877000
_diffrn_orient_matrix_UB_32      0.0087214000
_diffrn_orient_matrix_UB_33      -0.0038654000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.722
_diffrn_reflns_theta_min         3.206
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93490
_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            'pale yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0857
_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^)+(0.0956P)^2^+2.3169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4561
_reflns_number_total             6007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00306a2.cif
_cod_data_source_block           exp_379-np3py
_cod_depositor_comments
;Adding full bibliography for 7059411--7059412.cif.

 Adding full bibliography for 7059411--7059412.cif.
;
_cod_database_code               7059411
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.985
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C007(H007), C00C(H00C), C00D(H00D), C00E(H00E),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010)
;
_shelx_res_checksum              70440
_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 1.060
_oxdiff_exptl_absorpt_empirical_full_min 0.948