Monopyridyl-linked unsymmetrical anthracenyl π-conjugate as a platform for acid-pen and base-eraser
Khalid Baig, Moghal Zubair; Prusti, Banchhanidhi; Chakravarty, Manab; Journal of Materials Chemistry C 7 (2019) 3735–; doi:10.1039/C8TC06338A

data_7237609
_publ_section_title
;
 Monopyridyl-linked unsymmetrical anthracenyl \p-conjugate as a platform
 for acid-pen and base-eraser
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3735
_journal_paper_doi               10.1039/C8TC06338A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C28 H21 N'
_chemical_formula_sum            'C28 H21 N'
_chemical_formula_weight         371.49
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-11-21
_audit_creation_method
;
Olex2 1.2
(compiled Sep  9 2016 15:39:09 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-12-14 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.160(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1517(6)
_cell_length_b                   9.13490(17)
_cell_length_c                   19.4787(5)
_cell_measurement_reflns_used    12972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5910
_cell_measurement_theta_min      4.5230
_cell_volume                     3980.02(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9720
_diffrn_measured_fraction_theta_max 0.9720
_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      5.00 113.00   0.50    0.50    --   45.70  57.00-120.00  216
  2  \w     69.00  95.00   0.50    0.50    --   45.70  57.00-180.00   52
  3  \w     72.00 190.00   0.50    2.00    --  100.80  45.00 -30.00  236
  4  \w     97.00 140.00   0.50    2.00    --  100.80 -77.00 150.00   86
  5  \w     69.00 117.00   0.50    2.00    --  100.80 -61.00 -60.00   96
  6  \w     61.00 132.00   0.50    2.00    --  100.80 -61.00-150.00  142
  7  \w     52.00 145.00   0.50    2.00    --  100.80  45.00  60.00  186
  8  \w     82.00 135.00   0.50    0.50    --   45.70  77.00  60.00  106
  9  \w     85.00 135.00   0.50    2.00    --  100.80  61.00  60.00  100
 10  \w     81.00 117.00   0.50    0.50    --   45.70  77.00  90.00   72
 11  \w     79.00 180.00   0.50    2.00    --  100.80  45.00   0.00  202
 12  \w     40.00  65.00   0.50    2.00    --  100.80 -77.00 150.00   50
 13  \w     22.00  50.00   0.50    2.00    --  100.80 -61.00-150.00   56
 14  \w     28.00  54.00   0.50    0.50    --   45.70  77.00  60.00   52
 15  \w      1.00 112.00   0.50    0.50    --   45.70  77.00  30.00  222
;
_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      -0.0627338000
_diffrn_orient_matrix_UB_12      0.0681746000
_diffrn_orient_matrix_UB_13      -0.0227351000
_diffrn_orient_matrix_UB_21      0.0203811000
_diffrn_orient_matrix_UB_22      0.0839671000
_diffrn_orient_matrix_UB_23      0.0739865000
_diffrn_orient_matrix_UB_31      0.0198653000
_diffrn_orient_matrix_UB_32      0.1294348000
_diffrn_orient_matrix_UB_33      -0.0360152000
_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  0.0321
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21633
_diffrn_reflns_theta_full        72.8489
_diffrn_reflns_theta_max         72.85
_diffrn_reflns_theta_min         4.54
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.2398
_exptl_crystal_description       plate
_exptl_crystal_F_000             1572.3335
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.7133
_refine_diff_density_min         -0.3266
_refine_diff_density_rms         0.0620
_refine_ls_d_res_high            0.8068
_refine_ls_d_res_low             9.7355
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     690
_refine_ls_number_reflns         7720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0518
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+2.7178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              -29
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                7039
_reflns_number_total             7720
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8tc06338a2.cif
_cod_data_source_block           exp_4
_cod_original_cell_volume        3980.00(17)
_cod_database_code               7237609
_chemical_oxdiff_formula         C28H20N1
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.698