The embedding of fluorescent <i>N</i>-methyl-9-acridone into a topological new layered aluminophosphate SYSU-2 by one-pot synthesis.
Liang, Weichi; Wen, Jiali; Zhao, Yukai; Zhang, Meng; Jiang, Jiuxing; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17033–17038; doi:10.1039/d0dt03006f

data_7705835
_publ_section_title
;
 The embedding of fluorescent <i>N</i>-methyl-9-acridone into a
 topological new layered aluminophosphate SYSU-2 by one-pot synthesis.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17033
_journal_page_last               17038
_journal_paper_doi               10.1039/d0dt03006f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C14 H11 N O'
_chemical_formula_sum            'C14 H11 N O'
_chemical_formula_weight         209.24
_chemical_name_systematic        N-methyl-9-acridone
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-08-12 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.05224(5)
_cell_length_b                   13.52734(14)
_cell_length_c                   14.42744(14)
_cell_measurement_reflns_used    18448
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.1170
_cell_measurement_theta_min      4.4350
_cell_volume                     986.020(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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    -54.00 -14.00   1.00    1.00    --  -41.14 -57.00-180.00   40
  2  \w   -100.00 -55.00   1.00    1.00    --  -41.14 -57.00-180.00   45
  3  \w    -27.00  14.00   1.00    1.00    --   41.14 -38.00 -30.00   41
  4  \w     21.00  59.00   1.00    1.00    --   41.14 -38.00 -30.00   38
  5  \w    137.00 174.00   1.00    3.00    --  107.79 125.00 120.00   37
  6  \w     62.00 117.00   1.00    6.00    --  107.79-125.00 -90.00   55
  7  \w    101.00 133.00   1.00    6.00    --  107.79 125.00 120.00   32
  8  \w     97.00 178.00   1.00    6.00    --  107.79  30.00 -60.00   81
  9  \w     84.00 146.00   1.00    6.00    --  107.79  45.00  60.00   62
 10  \w     76.00 118.00   1.00    2.00    --   41.14 173.00-112.00   42
 11  \w     71.00  97.00   1.00    2.00    --   41.14-125.00-180.00   26
 12  \w    100.00 133.00   1.00    6.00    --  107.79 125.00-150.00   33
 13  \w    123.00 160.00   1.00    6.00    --  107.79 125.00  60.00   37
 14  \w     79.00 150.00   1.00    6.00    --  107.79  77.00 -30.00   71
 15  \w     93.00 118.00   1.00    8.00    --  107.79-125.00   0.00   25
 16  \w     40.00  66.00   1.00    8.00    --  112.00 -45.00  60.00   26
 17  \w     76.00 118.00   1.00    8.00    --  112.00 -45.00  60.00   42
 18  \w     36.00  65.00   1.00    8.00    --  112.00 -94.00-150.00   29
 19  \w     71.00 105.00   1.00    8.00    --  112.00 -94.00-150.00   34
 20  \w     36.00  71.00   1.00    8.00    --  112.00 -30.00-150.00   35
 21  \w     34.00  80.00   1.00    8.00    --  112.00 -94.00-120.00   46
 22  \w     80.00 120.00   1.00    8.00    --  112.00 -61.00 -60.00   40
 23  \w     72.00  98.00   1.00    8.00    --  112.00 -77.00  60.00   26
 24  \w    103.00 136.00   1.00    8.00    --  112.00 -77.00  60.00   33
 25  \w     60.00  86.00   1.00    8.00    --  112.00-111.00   0.00   26
 26  \w   -114.00 -13.00   1.00    3.00    --  -41.14 -57.00 -60.00  101
 27  \w    -69.00  11.00   1.00    3.00    --  -41.14  57.00 -30.00   80
 28  \w   -114.00 -13.00   1.00    3.00    --  -41.14 -57.00  60.00  101
 29  \w     85.00 134.00   1.00    8.00    --  112.00 -45.00-120.00   49
 30  \w     85.00 115.00   1.00    8.00    --  112.00  30.00 -90.00   30
 31  \w    -66.00  33.00   1.00    4.00    --  -41.14  38.00-120.00   99
 32  \w   -117.00 -55.00   1.00    4.00    --  -41.14 -77.00 -90.00   62
 33  \w   -117.00  -9.00   1.00    4.00    --  -41.14 -77.00 150.00  108
 34  \w   -117.00 -42.00   1.00    4.00    --  -41.14 -77.00  30.00   75
 35  \w   -117.00  -9.00   1.00    4.00    --  -41.14 -77.00 -60.00  108
 36  \w   -117.00  -9.00   1.00    4.00    --  -41.14 -77.00   0.00  108
 37  \w   -117.00  -9.00   1.00    4.00    --  -41.14 -77.00-120.00  108
 38  \w   -115.00 -17.00   1.00    4.00    --  -41.14 -38.00  90.00   98
 39  \w   -114.00 -13.00   1.00    4.00    --  -41.14 -57.00-120.00  101
 40  \w   -115.00 -67.00   1.00    2.00    --  -41.14 -38.00 -60.00   48
 41  \w    -31.00  69.00   1.00    2.00    --   41.14 -57.00  30.00  100
 42  \w    -92.00  -2.00   1.00    2.00    --  -41.14 125.00  60.00   90
 43  \w    -69.00  32.00   1.00    2.00    --  -41.14  57.00 -60.00  101
 44  \w   -117.00 -32.00   1.00    2.00    --  -41.14 -77.00  60.00   85
 45  \w   -115.00 -17.00   1.00    2.00    --  -41.14 -38.00 -60.00   98
 46  \w   -115.00 -17.00   1.00    2.00    --  -41.14 -38.00 -90.00   98
 47  \w    -66.00  33.00   1.00    2.00    --  -41.14  38.00  60.00   99
 48  \w    -74.00  35.00   1.00    2.00    --  -41.14  77.00 -60.00  109
 49  \w    -92.00 -28.00   1.00    2.00    --  -41.14 125.00-150.00   64
 50  \w    -69.00  32.00   1.00    2.00    --  -41.14  57.00  60.00  101
 51  \w   -121.00   0.00   1.00    2.00    --  -41.14 -19.00  90.00  121
 52  \w   -114.00 -13.00   1.00    2.00    --  -41.14 -57.00-150.00  101
 53  \w    -47.00   0.00   1.00    2.00    --   41.14   0.00-180.00   47
 54  \w    -47.00 129.00   1.00    1.00    --   41.14   0.00-150.00  176
 55  \w    -47.00  48.00   1.00    1.00    --   41.14   0.00-120.00   95
 56  \w    -47.00 129.00   1.00    1.00    --   41.14   0.00-180.00  176
 57  \w    116.00 141.00   1.00    7.10    --  112.00 -61.00 -90.00   25
 58  \w     49.00  74.00   1.00    7.10    --  112.00 -94.00 -90.00   25
 59  \w     57.00  83.00   1.00    7.10    --  112.00 178.00-120.00   26
 60  \w     97.00 139.00   1.00    7.10    --  112.00 178.00-120.00   42
 61  \w     39.00  65.00   1.00    7.10    --  112.00 -77.00-180.00   26
 62  \w     93.00 128.00   1.00    7.10    --  112.00 -77.00-180.00   35
 63  \w    120.00 159.00   1.00    7.10    --  112.00  45.00  60.00   39
 64  \w     99.00 132.00   1.00    7.10    --  112.00 178.00-150.00   33
 65  \w    125.00 151.00   1.00    7.10    --  112.00 178.00  60.00   26
 66  \w     80.00 106.00   1.00    7.10    --  112.00 178.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1233793000
_diffrn_orient_matrix_UB_12      -0.0902649000
_diffrn_orient_matrix_UB_13      -0.0487247000
_diffrn_orient_matrix_UB_21      -0.0123467000
_diffrn_orient_matrix_UB_22      0.0550118000
_diffrn_orient_matrix_UB_23      -0.0934063000
_diffrn_orient_matrix_UB_31      0.2785271000
_diffrn_orient_matrix_UB_32      0.0424101000
_diffrn_orient_matrix_UB_33      0.0174360000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21847
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.208
_diffrn_reflns_theta_min         4.481
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 815 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(8)
_refine_ls_extinction_coef       0.0020(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0499P)^2^+0.1952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.668
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2032
_reflns_number_total             2052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03006f2.cif
_cod_data_source_block           N-methyl-9-acridone
_cod_original_cell_volume        986.021(17)
_cod_database_code               7705835
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     mad-f
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.741
_diffrn_oxdiff_ac3_digest_frames
;
016989cd8c7151b88246e246539d583acb03654632d
;
_diffrn_oxdiff_ac3_digest_hkl
;
01f3d393af28f5af347789eb073f37d34e36d2
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C14(H14), C12(H12), C4(H4), C11(H11), C7(H7), C13(H13), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.627