Simple aliphatic oximes as nonconventional luminogens with aggregation-induced emission characteristics
Zhang, Qin; Mao, Qiuyun; Shang, Cong; Chen, Ya-Nan; Peng, Xin; Tan, Hongwei; Wang, Huiliang; Journal of Materials Chemistry C 5 (2017) 3699–; doi:10.1039/C7TC00783C

data_7236754
_publ_section_title
;
 Simple aliphatic oximes as nonconventional luminogens with
 aggregation-induced emission characteristics
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3699
_journal_paper_doi               10.1039/C7TC00783C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C6 H13 N O'
_chemical_formula_sum            'C6 H13 N O'
_chemical_formula_weight         115.17
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.307(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.55642(18)
_cell_length_b                   4.79489(14)
_cell_length_c                   26.6236(9)
_cell_measurement_reflns_used    2534
_cell_measurement_temperature    100.00(18)
_cell_measurement_theta_max      73.1380
_cell_measurement_theta_min      6.6430
_cell_volume                     708.14(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (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_environment      N~2~
_diffrn_ambient_temperature      100.00(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_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    -52.00   5.00   1.00    1.00    --  -41.74  37.00   0.00   57
  2  \w    -70.00  26.00   1.00    1.00    --  -41.74  57.00-120.00   96
  3  \w   -106.00 -18.00   1.00    1.00    --  -41.74 -57.00  90.00   88
  4  \w   -114.00 -54.00   1.00    1.00    --  -41.74-159.00-109.00   60
  5  \w     66.00  95.00   1.00    1.00    --   41.74-125.00-180.00   29
  6  \w     65.00 109.00   1.00    1.00    --  107.19 -94.00 -60.00   44
  7  \w     82.00 138.00   1.00    1.00    --  107.19 -77.00 -30.00   56
  8  \w     98.00 124.00   1.00    1.00    --  107.19 -45.00   0.00   26
  9  \w     79.00 153.00   1.00    1.00    --  107.19  30.00  30.00   74
 10  \w     42.00 125.00   1.00    1.00    --  107.19 -77.00-180.00   83
 11  \w     52.00 115.00   1.00    1.00    --  107.19-125.00-180.00   63
 12  \w     45.00 118.00   1.00    1.00    --  107.19 -30.00-150.00   73
 13  \w     36.00  65.00   1.00    1.00    --  107.19 -45.00   0.00   29
 14  \w     35.00 145.00   1.00    1.00    --  107.19 -15.00   0.00  110
 15  \w     34.00 130.00   1.00    1.00    --  107.19 -30.00 120.00   96
 16  \w     34.00  60.00   1.00    1.00    --  107.19 -94.00  30.00   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      0.2676489000
_diffrn_orient_matrix_UB_12      -0.0787264000
_diffrn_orient_matrix_UB_13      -0.0030475000
_diffrn_orient_matrix_UB_21      -0.0205885000
_diffrn_orient_matrix_UB_22      0.0467009000
_diffrn_orient_matrix_UB_23      -0.0573336000
_diffrn_orient_matrix_UB_31      0.0715198000
_diffrn_orient_matrix_UB_32      0.3079080000
_diffrn_orient_matrix_UB_33      0.0079031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4004
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.230
_diffrn_reflns_theta_min         6.662
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0468P)^2^+0.1861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1304
_reflns_number_total             1386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00783c2.cif
_cod_data_source_block           20161027a
_cod_database_code               7236754
_chemical_oxdiff_formula         C1H1N1O1
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              24608
_shelx_hkl_checksum              1738
_shelx_shelxl_version_number     2014/7
_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 1.498
_oxdiff_exptl_absorpt_empirical_full_min 0.608